MMsINC Database Search


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MMsINC code: MMs01014581

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(C(=O)c1[nH]c(-c2ccccc2)c(c1)C)C

InChI:

InChI=1/C13H13NO2/c1-9-8-11(13(15)16-2)14-12(9)10-6-4-3-5-7-10/h3-8,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8244 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.9184	SlogP: 2.77672	Reactive groups: 0

Topological Properties
Globularity: 0.0447543	Sterimol/B1: 2.41848	Sterimol/B2: 2.54504	Sterimol/B3: 3.36159
Sterimol/B4: 7.17445	Sterimol/L: 13.7702

Surface and Volume Properties
Accessible surface: 445.026	Positive charged surface: 279.94	Negative charged surface: 165.087	Volume: 216.75
Hydrophobic surface: 372.506	Hydrophilic surface: 72.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.