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ACROSORGANICS-ZINC02243682

MMsINC code: MMs00013291

Type: Ionized
Formula: C₂₀H₁₈NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC=C)C(=O)[O-]

InChI:

InChI=1/C20H19NO4/c1-2-7-18(19(22)23)21-20(24)25-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h2-6,8-11,17-18H,1,7,12H2,(H,21,24)(H,22,23)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3586 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.367 g/mol	logS: -5.04053	SlogP: 2.2197	Reactive groups: 0

Topological Properties
Globularity: 0.0351902	Sterimol/B1: 2.71079	Sterimol/B2: 3.05728	Sterimol/B3: 3.78515
Sterimol/B4: 8.60857	Sterimol/L: 15.3634

Surface and Volume Properties
Accessible surface: 600.58	Positive charged surface: 318.225	Negative charged surface: 273.325	Volume: 325.75
Hydrophobic surface: 440.496	Hydrophilic surface: 160.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00013290
ACROSORGANICS-ZINC02243682