MMsINC Database Search


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MMsINC code: MMs03504667

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

OC(CO)(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H14O2/c1-13(15,9-14)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,14-15H,9H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4259 kcal/mol

Physical Properties
Molecular Weight: 202.253 g/mol	logS: -3.15845	SlogP: 2.3511	Reactive groups: 0

Topological Properties
Globularity: 0.0806023	Sterimol/B1: 2.08127	Sterimol/B2: 3.22097	Sterimol/B3: 4.57482
Sterimol/B4: 5.08457	Sterimol/L: 13.0827

Surface and Volume Properties
Accessible surface: 420.957	Positive charged surface: 245.884	Negative charged surface: 162.098	Volume: 205.375
Hydrophobic surface: 318.961	Hydrophilic surface: 101.996

Pharmacophoric Properties
Hydrogen bond donors: 2	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.