MMsINC Database Search


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MMsINC code: MMs02332157

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(C(=O)c1ccc(N(CC=C)C)cc1)C

InChI:

InChI=1/C12H15NO2/c1-4-9-13(2)11-7-5-10(6-8-11)12(14)15-3/h4-8H,1,9H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7432 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.19025	SlogP: 2.0954	Reactive groups: 0

Topological Properties
Globularity: 0.0439354	Sterimol/B1: 2.2133	Sterimol/B2: 2.77614	Sterimol/B3: 3.07731
Sterimol/B4: 6.58097	Sterimol/L: 12.9096

Surface and Volume Properties
Accessible surface: 442.11	Positive charged surface: 312.037	Negative charged surface: 130.073	Volume: 215.875
Hydrophobic surface: 347.95	Hydrophilic surface: 94.16

Pharmacophoric Properties
Hydrogen bond donors: 0	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.