MMsINC Database Search


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MMsINC code: MMs02288427

Type: Neutral
Formula: C₁₄H₁₆O

SMILES:

Oc1cc(c2c(c1)cccc2)CC(C)C

InChI:

InChI=1/C14H16O/c1-10(2)7-12-9-13(15)8-11-5-3-4-6-14(11)12/h3-6,8-10,15H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2948 kcal/mol

Physical Properties
Molecular Weight: 200.281 g/mol	logS: -4.92039	SlogP: 3.74387	Reactive groups: 0

Topological Properties
Globularity: 0.0986432	Sterimol/B1: 3.07715	Sterimol/B2: 3.39191	Sterimol/B3: 5.2224
Sterimol/B4: 5.31732	Sterimol/L: 11.4331

Surface and Volume Properties
Accessible surface: 406.398	Positive charged surface: 253.164	Negative charged surface: 145.982	Volume: 213
Hydrophobic surface: 320.953	Hydrophilic surface: 85.445

Pharmacophoric Properties
Hydrogen bond donors: 1	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.