MMsINC Database Search


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MMsINC code: MMs02999208

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

O=C(C=C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C12H14O/c1-9(2)8-12(13)11-6-4-10(3)5-7-11/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3163 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -3.32074	SlogP: 3.14392	Reactive groups: 1

Topological Properties
Globularity: 0.0159349	Sterimol/B1: 2.34465	Sterimol/B2: 2.50773	Sterimol/B3: 3.26546
Sterimol/B4: 4.3723	Sterimol/L: 13.2729

Surface and Volume Properties
Accessible surface: 402.682	Positive charged surface: 239.924	Negative charged surface: 162.758	Volume: 192.625
Hydrophobic surface: 375.442	Hydrophilic surface: 27.24

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.