MMsINC Database Search


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MMsINC code: MMs00465114

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C=O

InChI:

InChI=1/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.951 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -3.12325	SlogP: 3.2664	Reactive groups: 1

Topological Properties
Globularity: 0.169388	Sterimol/B1: 2.89905	Sterimol/B2: 3.53457	Sterimol/B3: 4.83799
Sterimol/B4: 5.57422	Sterimol/L: 13.8686

Surface and Volume Properties
Accessible surface: 480.245	Positive charged surface: 299.649	Negative charged surface: 180.595	Volume: 291.625
Hydrophobic surface: 342.12	Hydrophilic surface: 138.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.