MMsINC Database Search


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MMsINC code: MMs03089967

Type: Neutral
Formula: C₁₉H₂₄O₄

SMILES:

Oc1c(CCC2C3CCC(=O)C3(CCC2=O)C)c(ccc1O)C

InChI:

InChI=1/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.699 kcal/mol

Physical Properties
Molecular Weight: 316.397 g/mol	logS: -2.29052	SlogP: 3.30329	Reactive groups: 0

Topological Properties
Globularity: 0.108589	Sterimol/B1: 2.16559	Sterimol/B2: 2.19723	Sterimol/B3: 5.2346
Sterimol/B4: 7.03019	Sterimol/L: 15.1406

Surface and Volume Properties
Accessible surface: 537.826	Positive charged surface: 343.862	Negative charged surface: 193.963	Volume: 310.125
Hydrophobic surface: 380.581	Hydrophilic surface: 157.245

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.