MMsINC Database Search


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MMsINC code: MMs00581486

Type: Ionized
Formula: C₁₃H₁₂NO₂-

SMILES:

O=C([O-])C1CCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C13H13NO2/c15-13(16)10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-2,4,7,10,14H,3,5-6H2,(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.603 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -2.89444	SlogP: 1.33767	Reactive groups: 0

Topological Properties
Globularity: 0.0480113	Sterimol/B1: 2.81368	Sterimol/B2: 3.05883	Sterimol/B3: 3.33148
Sterimol/B4: 5.90721	Sterimol/L: 11.8996

Surface and Volume Properties
Accessible surface: 402.313	Positive charged surface: 239.331	Negative charged surface: 157.459	Volume: 205
Hydrophobic surface: 309.63	Hydrophilic surface: 92.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00581485
CHEMBLOCK-ZINC06658037