MMsINC Database Search


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MMsINC code: MMs02844106

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1ccccc1Cc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C17H14ClNO2/c1-19-15-9-5-3-7-12(15)13(16(19)17(20)21)10-11-6-2-4-8-14(11)18/h2-9H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2543 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -4.22833	SlogP: 4.47987	Reactive groups: 0

Topological Properties
Globularity: 0.147252	Sterimol/B1: 2.81644	Sterimol/B2: 4.10872	Sterimol/B3: 4.43293
Sterimol/B4: 7.54525	Sterimol/L: 11.9839

Surface and Volume Properties
Accessible surface: 485.903	Positive charged surface: 270.222	Negative charged surface: 210.656	Volume: 275.25
Hydrophobic surface: 412.921	Hydrophilic surface: 72.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02844107
PUBCHEM-ZINC02002190