MMsINC Database Search


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MMsINC code: MMs02310380

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

o1cccc1C(OC1CC(CCC1CCC)C)=O

InChI:

InChI=1/C15H22O3/c1-3-5-12-8-7-11(2)10-14(12)18-15(16)13-6-4-9-17-13/h4,6,9,11-12,14H,3,5,7-8,10H2,1-2H3/t11-,12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5584 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -4.73675	SlogP: 4.0413	Reactive groups: 0

Topological Properties
Globularity: 0.0917599	Sterimol/B1: 2.28562	Sterimol/B2: 3.13266	Sterimol/B3: 3.58129
Sterimol/B4: 10.1584	Sterimol/L: 13.8383

Surface and Volume Properties
Accessible surface: 515.522	Positive charged surface: 340.443	Negative charged surface: 175.079	Volume: 263.625
Hydrophobic surface: 430.679	Hydrophilic surface: 84.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.