MMsINC Database Search


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MMsINC code: MMs02391742

Type: Ionized
Formula: C₁₀H₁₅O₂-

SMILES:

O=C([O-])C(CC)C=1CCCCC=1

InChI:

InChI=1/C10H16O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h6,9H,2-5,7H2,1H3,(H,11,12)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4342 kcal/mol

Physical Properties
Molecular Weight: 167.228 g/mol	logS: -2.53117	SlogP: 1.2629	Reactive groups: 0

Topological Properties
Globularity: 0.180292	Sterimol/B1: 2.5801	Sterimol/B2: 3.44742	Sterimol/B3: 3.95137
Sterimol/B4: 5.25393	Sterimol/L: 11.1723

Surface and Volume Properties
Accessible surface: 379.165	Positive charged surface: 253.43	Negative charged surface: 125.735	Volume: 177.75
Hydrophobic surface: 276.891	Hydrophilic surface: 102.274

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

search links for this molecule:

Parent related molecule:

MMs02391741
NCID-ZINC04578897