MMsINC Database Search


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MMsINC code: MMs00528670

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)CC

InChI:

InChI=1/C12H11NO2/c1-2-15-12(14)11-8-7-9-5-3-4-6-10(9)13-11/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6073 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.83528	SlogP: 2.4115	Reactive groups: 0

Topological Properties
Globularity: 0.0106924	Sterimol/B1: 2.37513	Sterimol/B2: 2.3757	Sterimol/B3: 3.1757
Sterimol/B4: 5.72573	Sterimol/L: 14.1385

Surface and Volume Properties
Accessible surface: 425.894	Positive charged surface: 251.143	Negative charged surface: 169.215	Volume: 199
Hydrophobic surface: 335.78	Hydrophilic surface: 90.114

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.