MMsINC Database Search


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MMsINC code: MMs02308530

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O(CC)C(=O)\C=C(\C)/c1ccc(cc1)C

InChI:

InChI=1/C13H16O2/c1-4-15-13(14)9-11(3)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7228 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -3.40396	SlogP: 2.96142	Reactive groups: 0

Topological Properties
Globularity: 0.0934644	Sterimol/B1: 3.12035	Sterimol/B2: 3.26713	Sterimol/B3: 3.68284
Sterimol/B4: 6.95877	Sterimol/L: 13.2015

Surface and Volume Properties
Accessible surface: 455.148	Positive charged surface: 305.441	Negative charged surface: 149.707	Volume: 218.125
Hydrophobic surface: 410.662	Hydrophilic surface: 44.486

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.