MMsINC Database Search


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MMsINC code: MMs00815186

Type: Ionized
Formula: C₁₄H₁₉O₂-

SMILES:

O=C([O-])C1C2C1CC\C=C\CC\C=C\CC2

InChI:

InChI=1/C14H20O2/c15-14(16)13-11-9-7-5-3-1-2-4-6-8-10-12(11)13/h3-6,11-13H,1-2,7-10H2,(H,15,16)/p-1/b5-3-,6-4+/t11-,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9848 kcal/mol

Physical Properties
Molecular Weight: 219.304 g/mol	logS: -2.87721	SlogP: 2.0651	Reactive groups: 0

Topological Properties
Globularity: 0.135207	Sterimol/B1: 2.44316	Sterimol/B2: 3.72447	Sterimol/B3: 3.85995
Sterimol/B4: 5.35731	Sterimol/L: 12.8209

Surface and Volume Properties
Accessible surface: 431.577	Positive charged surface: 288.621	Negative charged surface: 142.956	Volume: 235.75
Hydrophobic surface: 304.197	Hydrophilic surface: 127.38

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:

MMs00815185
CHEMBRIDGE-ZINC04955973