MMsINC Database Search


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MMsINC code: MMs03691021

Type: Ionized
Formula: C₁₀H₁₃O₂-

SMILES:

O=C([O-])C1C2C1CCC=CCC2

InChI:

InChI=1/C10H14O2/c11-10(12)9-7-5-3-1-2-4-6-8(7)9/h1-2,7-9H,3-6H2,(H,11,12)/p-1/b2-1-/t7-,8+,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8208 kcal/mol

Physical Properties
Molecular Weight: 165.212 g/mol	logS: -1.98065	SlogP: 0.7287	Reactive groups: 0

Topological Properties
Globularity: 0.208193	Sterimol/B1: 2.51673	Sterimol/B2: 2.58958	Sterimol/B3: 3.61797
Sterimol/B4: 5.37356	Sterimol/L: 10.2751

Surface and Volume Properties
Accessible surface: 355.155	Positive charged surface: 231.974	Negative charged surface: 123.181	Volume: 169
Hydrophobic surface: 237.634	Hydrophilic surface: 117.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03691020
PUBCHEM-ZINC06373485