MMsINC Database Search


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MMsINC code: MMs02102484

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

O=C(CC)c1cc2CCCc2cc1

InChI:

InChI=1/C12H14O/c1-2-12(13)11-7-6-9-4-3-5-10(9)8-11/h6-8H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1078 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -3.25994	SlogP: 2.76794	Reactive groups: 0

Topological Properties
Globularity: 0.0316846	Sterimol/B1: 2.66449	Sterimol/B2: 2.8273	Sterimol/B3: 3.36269
Sterimol/B4: 4.55786	Sterimol/L: 13.3235

Surface and Volume Properties
Accessible surface: 396.29	Positive charged surface: 265.457	Negative charged surface: 130.834	Volume: 186.875
Hydrophobic surface: 343.321	Hydrophilic surface: 52.969

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.