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MMsINC code: MMs00928446

Type: Neutral
Formula: C₁₉H₁₇NO₃

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)/t14-,15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4983 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -3.63123	SlogP: 4.0173	Reactive groups: 0

Topological Properties
Globularity: 0.0760412	Sterimol/B1: 2.90967	Sterimol/B2: 4.79973	Sterimol/B3: 5.015
Sterimol/B4: 5.06731	Sterimol/L: 16.4004

Surface and Volume Properties
Accessible surface: 538.78	Positive charged surface: 321.816	Negative charged surface: 216.963	Volume: 292.25
Hydrophobic surface: 401.713	Hydrophilic surface: 137.067

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

MMs00928447
CHEMDIV-ZINC04132237