MMsINC Database Search


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MMsINC code: MMs02363885

Type: Neutral
Formula: C₁₇H₁₀ClNO₂

SMILES:

Clc1c2nc-3c(Cc4c-3cccc4)c(c2ccc1)C(O)=O

InChI:

InChI=1/C17H10ClNO2/c18-13-7-3-6-11-14(17(20)21)12-8-9-4-1-2-5-10(9)15(12)19-16(11)13/h1-7H,8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9233 kcal/mol

Physical Properties
Molecular Weight: 295.725 g/mol	logS: -5.22972	SlogP: 4.15757	Reactive groups: 0

Topological Properties
Globularity: 0.0160808	Sterimol/B1: 2.74187	Sterimol/B2: 2.99619	Sterimol/B3: 5.7167
Sterimol/B4: 5.78645	Sterimol/L: 14.2833

Surface and Volume Properties
Accessible surface: 491.705	Positive charged surface: 227.92	Negative charged surface: 252.639	Volume: 259.5
Hydrophobic surface: 385.573	Hydrophilic surface: 106.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02363886
NCID-ZINC01754462