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CHEMDIV-ZINC00179766

MMsINC code: MMs00836020

Type: Ionized
Formula: C₁₉H₁₆NO₃-

SMILES:

O(c1cc2C3C(CC=C3)C(Nc2cc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C19H17NO3/c21-19(22)18-15-8-4-7-14(15)16-11-13(9-10-17(16)20-18)23-12-5-2-1-3-6-12/h1-7,9-11,14-15,18,20H,8H2,(H,21,22)/p-1/t14-,15+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.832 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 306.341 g/mol	logS: -3.89168	SlogP: 2.6826	Reactive groups: 0

Topological Properties
Globularity: 0.0854852	Sterimol/B1: 3.33182	Sterimol/B2: 3.9414	Sterimol/B3: 4.52571
Sterimol/B4: 4.68156	Sterimol/L: 15.7318

Surface and Volume Properties
Accessible surface: 531.337	Positive charged surface: 312.317	Negative charged surface: 219.021	Volume: 292.875
Hydrophobic surface: 415.806	Hydrophilic surface: 115.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00836019
CHEMDIV-ZINC00179766