MMsINC Database Search


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MMsINC code: MMs00172957

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1ccc(nc1)NC(=O)C1Oc2c(OC1)cccc2

InChI:

InChI=1/C14H11ClN2O3/c15-9-5-6-13(16-7-9)17-14(18)12-8-19-10-3-1-2-4-11(10)20-12/h1-7,12H,8H2,(H,16,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1609 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -3.41832	SlogP: 2.5135	Reactive groups: 0

Topological Properties
Globularity: 0.019634	Sterimol/B1: 2.84353	Sterimol/B2: 3.17267	Sterimol/B3: 3.56008
Sterimol/B4: 4.10669	Sterimol/L: 17.3572

Surface and Volume Properties
Accessible surface: 508.805	Positive charged surface: 281.138	Negative charged surface: 227.667	Volume: 251.5
Hydrophobic surface: 432.357	Hydrophilic surface: 76.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.