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MMsINC code: MMs02383381

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

OC(=O)CC(C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H13NO2/c1-8(6-12(14)15)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13H,6H2,1H3,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0871 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.10279	SlogP: 2.7461	Reactive groups: 0

Topological Properties
Globularity: 0.113651	Sterimol/B1: 2.32956	Sterimol/B2: 3.80718	Sterimol/B3: 4.70339
Sterimol/B4: 4.9591	Sterimol/L: 13.1476

Surface and Volume Properties
Accessible surface: 410.39	Positive charged surface: 241.755	Negative charged surface: 164.716	Volume: 200.625
Hydrophobic surface: 258.109	Hydrophilic surface: 152.281

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02383382
NCID-ZINC04294564