MMsINC Database Search


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MMsINC code: MMs02642750

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

O=C1CCC(CC1)(C(=O)C)c1ccccc1

InChI:

InChI=1/C14H16O2/c1-11(15)14(9-7-13(16)8-10-14)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2673 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -2.15531	SlogP: 2.6565	Reactive groups: 0

Topological Properties
Globularity: 0.194666	Sterimol/B1: 2.04167	Sterimol/B2: 2.79696	Sterimol/B3: 4.62778
Sterimol/B4: 6.32982	Sterimol/L: 12.2023

Surface and Volume Properties
Accessible surface: 404.144	Positive charged surface: 230.02	Negative charged surface: 174.124	Volume: 216.25
Hydrophobic surface: 335.683	Hydrophilic surface: 68.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.