MMsINC Database Search


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MMsINC code: MMs02183180

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

OC(C1CCCC=C1)c1ccccc1

InChI:

InChI=1/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-5,7-9,12-14H,2,6,10H2/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7476 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -2.4794	SlogP: 3.1718	Reactive groups: 0

Topological Properties
Globularity: 0.114512	Sterimol/B1: 2.59908	Sterimol/B2: 3.61738	Sterimol/B3: 4.28214
Sterimol/B4: 4.40157	Sterimol/L: 12.1979

Surface and Volume Properties
Accessible surface: 403.994	Positive charged surface: 260.4	Negative charged surface: 143.594	Volume: 202.25
Hydrophobic surface: 350.315	Hydrophilic surface: 53.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.