MMsINC Database Search


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MMsINC code: MMs02676479

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O(C(=O)c1c2c([nH]c1C)cccc2)CC

InChI:

InChI=1/C12H13NO2/c1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11/h4-7,13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8096 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.69711	SlogP: 2.65302	Reactive groups: 0

Topological Properties
Globularity: 0.0656115	Sterimol/B1: 2.15641	Sterimol/B2: 3.73218	Sterimol/B3: 4.57464
Sterimol/B4: 6.41508	Sterimol/L: 13.0717

Surface and Volume Properties
Accessible surface: 434.409	Positive charged surface: 258.724	Negative charged surface: 169.931	Volume: 202.75
Hydrophobic surface: 350.646	Hydrophilic surface: 83.763

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.