MMsINC Database Search


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MMsINC code: MMs00001118

Type: Ionized
Formula: C₁₁H₁₀NO₂-

SMILES:

O=C([O-])c1[nH]c2c(c1)c(ccc2C)C

InChI:

InChI=1/C11H11NO2/c1-6-3-4-7(2)10-8(6)5-9(12-10)11(13)14/h3-5,12H,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7602 kcal/mol

Physical Properties
Molecular Weight: 188.206 g/mol	logS: -2.69194	SlogP: 1.14824	Reactive groups: 0

Topological Properties
Globularity: 0.0277664	Sterimol/B1: 2.19992	Sterimol/B2: 2.37435	Sterimol/B3: 2.37975
Sterimol/B4: 7.61584	Sterimol/L: 11.0915

Surface and Volume Properties
Accessible surface: 385.329	Positive charged surface: 190.374	Negative charged surface: 189.667	Volume: 182.125
Hydrophobic surface: 274.03	Hydrophilic surface: 111.299

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00001117
ACDBLOCKS-ZINC02582695