MMsINC Database Search


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MMsINC code: MMs02350722

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(cc(C=O)c3C)C

InChI:

InChI=1/C16H15NO2/c1-9-6-11(8-18)10(2)15-13-7-12(19-3)4-5-14(13)17-16(9)15/h4-8,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3304 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -4.21234	SlogP: 3.75904	Reactive groups: 1

Topological Properties
Globularity: 0.0130992	Sterimol/B1: 2.18585	Sterimol/B2: 2.51246	Sterimol/B3: 2.52085
Sterimol/B4: 7.46649	Sterimol/L: 14.4544

Surface and Volume Properties
Accessible surface: 476.607	Positive charged surface: 294.014	Negative charged surface: 170.122	Volume: 251.125
Hydrophobic surface: 390.712	Hydrophilic surface: 85.895

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

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: no related molecules available.