MMsINC Database Search


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MMsINC code: MMs03003305

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(C(=O)NCc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C13H13NO2/c1-16-13(15)14-9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6228 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -3.48571	SlogP: 2.9622	Reactive groups: 0

Topological Properties
Globularity: 0.0580591	Sterimol/B1: 2.39507	Sterimol/B2: 3.88407	Sterimol/B3: 4.47333
Sterimol/B4: 5.42902	Sterimol/L: 13.276

Surface and Volume Properties
Accessible surface: 440.408	Positive charged surface: 279.27	Negative charged surface: 150.981	Volume: 215
Hydrophobic surface: 371.775	Hydrophilic surface: 68.633

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.