MMsINC Database Search


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MMsINC code: MMs02249071

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

OC(C(=O)c1ccccc1)(CC)C

InChI:

InChI=1/C11H14O2/c1-3-11(2,13)10(12)9-7-5-4-6-8-9/h4-8,13H,3H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5063 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.34344	SlogP: 2.0303	Reactive groups: 0

Topological Properties
Globularity: 0.0989827	Sterimol/B1: 2.75792	Sterimol/B2: 3.78565	Sterimol/B3: 4.00963
Sterimol/B4: 4.03433	Sterimol/L: 12.4603

Surface and Volume Properties
Accessible surface: 381.566	Positive charged surface: 229.563	Negative charged surface: 152.003	Volume: 186.625
Hydrophobic surface: 291.287	Hydrophilic surface: 90.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.