MMsINC Database Search


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MMsINC code: MMs00773932

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

O=C1CC(CC(=O)C1)c1ccc(cc1)C

InChI:

InChI=1/C13H14O2/c1-9-2-4-10(5-3-9)11-6-12(14)8-13(15)7-11/h2-5,11H,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3622 kcal/mol

Physical Properties
Molecular Weight: 202.253 g/mol	logS: -2.22569	SlogP: 2.40072	Reactive groups: 0

Topological Properties
Globularity: 0.112219	Sterimol/B1: 3.35635	Sterimol/B2: 3.88948	Sterimol/B3: 3.89123
Sterimol/B4: 4.18841	Sterimol/L: 13.0481

Surface and Volume Properties
Accessible surface: 417.72	Positive charged surface: 236.35	Negative charged surface: 181.369	Volume: 206.75
Hydrophobic surface: 325.358	Hydrophilic surface: 92.362

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

MMs00773933
CHEMBRIDGE-ZINC04640342