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PUBCHEM-ZINC02009912

MMsINC code: MMs02848462

Type: Ionized
Formula: C₉H₁₇O₂-

SMILES:

O=C([O-])C(CCCC)(CC)C

InChI:

InChI=1/C9H18O2/c1-4-6-7-9(3,5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)/p-1/t9-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.25 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.233 g/mol	logS: -2.52038	SlogP: 1.3428	Reactive groups: 0

Topological Properties
Globularity: 0.200524	Sterimol/B1: 2.8898	Sterimol/B2: 4.2259	Sterimol/B3: 4.30131
Sterimol/B4: 4.33824	Sterimol/L: 11.612

Surface and Volume Properties
Accessible surface: 376.048	Positive charged surface: 248.803	Negative charged surface: 127.245	Volume: 176.875
Hydrophobic surface: 250.564	Hydrophilic surface: 125.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02848461
PUBCHEM-ZINC02009912