MMsINC Database Search


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MMsINC code: MMs02407766

Type: Neutral
Formula: C₁₉H₂₈O₃

SMILES:

OC12C(C3CCC(O)C3(CC1)C)CCC1=CC(=O)CCC12C

InChI:

InChI=1/C19H28O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-16,21-22H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.875 kcal/mol

Physical Properties
Molecular Weight: 304.43 g/mol	logS: -2.3045	SlogP: 2.9941	Reactive groups: 1

Topological Properties
Globularity: 0.154564	Sterimol/B1: 2.2757	Sterimol/B2: 3.39468	Sterimol/B3: 5.05967
Sterimol/B4: 5.54166	Sterimol/L: 14.2093

Surface and Volume Properties
Accessible surface: 490.216	Positive charged surface: 343.05	Negative charged surface: 147.166	Volume: 302.5
Hydrophobic surface: 354.514	Hydrophilic surface: 135.702

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.