MMsINC Database Search


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MMsINC code: MMs03379968

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

O1CC=C(CC1c1ccccc1)C

InChI:

InChI=1/C12H14O/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3455 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -2.36806	SlogP: 3.1898	Reactive groups: 0

Topological Properties
Globularity: 0.143336	Sterimol/B1: 2.30443	Sterimol/B2: 3.19036	Sterimol/B3: 4.05281
Sterimol/B4: 5.77666	Sterimol/L: 12.4707

Surface and Volume Properties
Accessible surface: 396.869	Positive charged surface: 259.696	Negative charged surface: 137.174	Volume: 190.125
Hydrophobic surface: 355.671	Hydrophilic surface: 41.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.