MMsINC Database Search


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MMsINC code: MMs02461022

Type: Neutral
Formula: C₁₇H₂₄O₃

SMILES:

O=C1C2C(CC(C)=C(C2)C)C(=O)C=C1C(O)CC(C)C

InChI:

InChI=1/C17H24O3/c1-9(2)5-15(18)14-8-16(19)12-6-10(3)11(4)7-13(12)17(14)20/h8-9,12-13,15,18H,5-7H2,1-4H3/t12-,13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6711 kcal/mol

Physical Properties
Molecular Weight: 276.376 g/mol	logS: -2.86663	SlogP: 2.8342	Reactive groups: 1

Topological Properties
Globularity: 0.0536421	Sterimol/B1: 2.99131	Sterimol/B2: 4.33637	Sterimol/B3: 4.66961
Sterimol/B4: 4.68054	Sterimol/L: 15.4197

Surface and Volume Properties
Accessible surface: 519.541	Positive charged surface: 349.395	Negative charged surface: 170.146	Volume: 284.625
Hydrophobic surface: 381.105	Hydrophilic surface: 138.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.