MMsINC Database Search


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MMsINC code: MMs00845359

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O(C(=O)c1cccnc1)c1cc(ccc1)C

InChI:

InChI=1/C13H11NO2/c1-10-4-2-6-12(8-10)16-13(15)11-5-3-7-14-9-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5021 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.71472	SlogP: 2.60922	Reactive groups: 0

Topological Properties
Globularity: 0.0590345	Sterimol/B1: 2.27458	Sterimol/B2: 2.89791	Sterimol/B3: 3.73969
Sterimol/B4: 5.80632	Sterimol/L: 14.3627

Surface and Volume Properties
Accessible surface: 435.478	Positive charged surface: 274.239	Negative charged surface: 161.239	Volume: 211
Hydrophobic surface: 390.563	Hydrophilic surface: 44.915

Pharmacophoric Properties
Hydrogen bond donors: 0	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.