MMsINC Database Search


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MMsINC code: MMs02255202

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

OC1(CCCC1(C(OC)=O)C)c1ccccc1

InChI:

InChI=1/C14H18O3/c1-13(12(15)17-2)9-6-10-14(13,16)11-7-4-3-5-8-11/h3-5,7-8,16H,6,9-10H2,1-2H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4989 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -2.27647	SlogP: 2.5489	Reactive groups: 0

Topological Properties
Globularity: 0.218703	Sterimol/B1: 2.4197	Sterimol/B2: 4.24268	Sterimol/B3: 4.76124
Sterimol/B4: 5.73635	Sterimol/L: 12.8492

Surface and Volume Properties
Accessible surface: 437.372	Positive charged surface: 305.224	Negative charged surface: 132.149	Volume: 235.75
Hydrophobic surface: 379.203	Hydrophilic surface: 58.169

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