MMsINC Database Search


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MMsINC code: MMs02298477

Type: Ionized
Formula: C₁₀H₉O₂-

SMILES:

O=C([O-])c1c2CCCc2ccc1

InChI:

InChI=1/C10H10O2/c11-10(12)9-6-2-4-7-3-1-5-8(7)9/h2,4,6H,1,3,5H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9812 kcal/mol

Physical Properties
Molecular Weight: 161.18 g/mol	logS: -2.97575	SlogP: 0.53874	Reactive groups: 0

Topological Properties
Globularity: 0.0664127	Sterimol/B1: 2.64602	Sterimol/B2: 2.70865	Sterimol/B3: 2.83884
Sterimol/B4: 6.62408	Sterimol/L: 9.82377

Surface and Volume Properties
Accessible surface: 336.799	Positive charged surface: 189.382	Negative charged surface: 147.417	Volume: 156.5
Hydrophobic surface: 256.503	Hydrophilic surface: 80.296

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

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:

MMs02298476
NCID-ZINC01661342