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NCID-ZINC01689869

MMsINC code: MMs02322272

Type: Ionized
Formula: C₁₀H₁₁O₂-

SMILES:

O=C([O-])c1cc(ccc1)C(C)C

InChI:

InChI=1/C10H12O2/c1-7(2)8-4-3-5-9(6-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7318 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.196 g/mol	logS: -3.11909	SlogP: 1.1735	Reactive groups: 0

Topological Properties
Globularity: 0.149039	Sterimol/B1: 2.38553	Sterimol/B2: 4.14705	Sterimol/B3: 4.66165
Sterimol/B4: 4.91217	Sterimol/L: 11.2193

Surface and Volume Properties
Accessible surface: 367.188	Positive charged surface: 198.995	Negative charged surface: 168.193	Volume: 168.625
Hydrophobic surface: 240.822	Hydrophilic surface: 126.366

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

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Parent related molecule:

MMs02322271
NCID-ZINC01689869