MMsINC Database Search


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MMsINC code: MMs02435803

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

O1C(CCC1=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C14H16O2/c15-14-8-7-13(16-14)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9,13H,1-4,7-8H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6439 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -3.87538	SlogP: 3.03894	Reactive groups: 0

Topological Properties
Globularity: 0.065276	Sterimol/B1: 2.97932	Sterimol/B2: 3.11642	Sterimol/B3: 3.27233
Sterimol/B4: 5.12538	Sterimol/L: 13.6395

Surface and Volume Properties
Accessible surface: 435.062	Positive charged surface: 292.085	Negative charged surface: 142.977	Volume: 219.25
Hydrophobic surface: 366.309	Hydrophilic surface: 68.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.