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MMsINC code: MMs00003296

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C20H19NO4/c22-19(23)18-10-5-11-21(18)20(24)25-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5362 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.53487	SlogP: 3.4845	Reactive groups: 0

Topological Properties
Globularity: 0.0430386	Sterimol/B1: 3.07002	Sterimol/B2: 3.42013	Sterimol/B3: 3.58438
Sterimol/B4: 7.87061	Sterimol/L: 15.5549

Surface and Volume Properties
Accessible surface: 586.127	Positive charged surface: 349.714	Negative charged surface: 226.399	Volume: 318.625
Hydrophobic surface: 473.275	Hydrophilic surface: 112.852

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00003297
ACROSORGANICS-ZINC00056734