MMsINC Database Search


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MMsINC code: MMs00466952

Type: Neutral
Formula: C₁₉H₃₀O₃

SMILES:

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

InChI:

InChI=1/C19H30O3/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/h2,13-17,20-22H,3-11H2,1H3/t13-,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)=130.706 kcal/mol

Physical Properties
Molecular Weight: 306.446 g/mol	logS: -2.14663	SlogP: 2.6434	Reactive groups: 0

Topological Properties
Globularity: 0.134671	Sterimol/B1: 2.95776	Sterimol/B2: 3.30974	Sterimol/B3: 4.89023
Sterimol/B4: 5.30473	Sterimol/L: 14.8014

Surface and Volume Properties
Accessible surface: 500.123	Positive charged surface: 395.96	Negative charged surface: 104.163	Volume: 309.125
Hydrophobic surface: 356.756	Hydrophilic surface: 143.367

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.