MMsINC Database Search


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MMsINC code: MMs00198281

Type: Neutral
Formula: C₁₃H₁₃ClINO₂

SMILES:

IC=1C(Oc2c(ccc(N(CC)CC)c2)C=1Cl)=O

InChI:

InChI=1/C13H13ClINO2/c1-3-16(4-2)8-5-6-9-10(7-8)18-13(17)12(15)11(9)14/h5-7H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2116 kcal/mol

Physical Properties
Molecular Weight: 377.609 g/mol	logS: -6.05748	SlogP: 3.9031	Reactive groups: 0

Topological Properties
Globularity: 0.0677151	Sterimol/B1: 2.21812	Sterimol/B2: 2.67455	Sterimol/B3: 3.94206
Sterimol/B4: 6.52861	Sterimol/L: 14.2727

Surface and Volume Properties
Accessible surface: 498.17	Positive charged surface: 233.99	Negative charged surface: 264.18	Volume: 267.625
Hydrophobic surface: 379.733	Hydrophilic surface: 118.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.