MMsINC Database Search


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MMsINC code: MMs02276998

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

OC1(C=CCCC1c1ccccc1)CC(OC)=O

InChI:

InChI=1/C15H18O3/c1-18-14(16)11-15(17)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-4,6-8,10,13,17H,5,9,11H2,1H3/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7409 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -2.43382	SlogP: 2.4144	Reactive groups: 1

Topological Properties
Globularity: 0.174856	Sterimol/B1: 2.74791	Sterimol/B2: 3.69503	Sterimol/B3: 3.89175
Sterimol/B4: 7.67253	Sterimol/L: 12.3224

Surface and Volume Properties
Accessible surface: 475.234	Positive charged surface: 334.067	Negative charged surface: 141.167	Volume: 246.875
Hydrophobic surface: 401.471	Hydrophilic surface: 73.763

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.