MMsINC Database Search


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MMsINC code: MMs02900703

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=C(Cc1ccc(cc1C)C)C

InChI:

InChI=1/C11H14O/c1-8-4-5-11(7-10(3)12)9(2)6-8/h4-6H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4335 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.70646	SlogP: 2.43491	Reactive groups: 1

Topological Properties
Globularity: 0.0767533	Sterimol/B1: 2.98939	Sterimol/B2: 3.17054	Sterimol/B3: 3.73009
Sterimol/B4: 4.5655	Sterimol/L: 11.8888

Surface and Volume Properties
Accessible surface: 385.409	Positive charged surface: 240.116	Negative charged surface: 145.293	Volume: 180.125
Hydrophobic surface: 355.113	Hydrophilic surface: 30.296

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.