MMsINC Database Search


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MMsINC code: MMs02177111

Type: Neutral
Formula: C₁₉H₃₂O₂

SMILES:

OC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C

InChI:

InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,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)=113.132 kcal/mol

Physical Properties
Molecular Weight: 292.463 g/mol	logS: -4.65242	SlogP: 3.7509	Reactive groups: 0

Topological Properties
Globularity: 0.166155	Sterimol/B1: 1.969	Sterimol/B2: 3.86744	Sterimol/B3: 4.8468
Sterimol/B4: 5.86585	Sterimol/L: 13.6006

Surface and Volume Properties
Accessible surface: 492.18	Positive charged surface: 388.221	Negative charged surface: 103.959	Volume: 307.375
Hydrophobic surface: 382.158	Hydrophilic surface: 110.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 8

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.