MMsINC Database Search


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MMsINC code: MMs02699162

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O1C2C(CCc3c2c(C)c(O)cc3C)C(C)C1=O

InChI:

InChI=1/C15H18O3/c1-7-6-12(16)9(3)13-10(7)4-5-11-8(2)15(17)18-14(11)13/h6,8,11,14,16H,4-5H2,1-3H3/t8-,11+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7425 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -3.047	SlogP: 2.90091	Reactive groups: 0

Topological Properties
Globularity: 0.0743522	Sterimol/B1: 2.12171	Sterimol/B2: 2.94325	Sterimol/B3: 3.11497
Sterimol/B4: 7.50808	Sterimol/L: 12.1774

Surface and Volume Properties
Accessible surface: 441.252	Positive charged surface: 288.887	Negative charged surface: 152.365	Volume: 239.125
Hydrophobic surface: 326.462	Hydrophilic surface: 114.79

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