MMsINC Database Search


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MMsINC code: MMs02498566

Type: Neutral
Formula: C₁₇H₂₆O₄

SMILES:

O=C1CCC(CC\C=C/C(=O)C)C1(C(OC(C)(C)C)=O)C

InChI:

InChI=1/C17H26O4/c1-12(18)8-6-7-9-13-10-11-14(19)17(13,5)15(20)21-16(2,3)4/h6,8,13H,7,9-11H2,1-5H3/b8-6-/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9595 kcal/mol

Physical Properties
Molecular Weight: 294.391 g/mol	logS: -3.13392	SlogP: 3.2389	Reactive groups: 1

Topological Properties
Globularity: 0.160136	Sterimol/B1: 3.79365	Sterimol/B2: 4.20824	Sterimol/B3: 4.22329
Sterimol/B4: 6.19291	Sterimol/L: 14.6424

Surface and Volume Properties
Accessible surface: 541.285	Positive charged surface: 350.235	Negative charged surface: 191.05	Volume: 304.5
Hydrophobic surface: 394.437	Hydrophilic surface: 146.848

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

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.