MMsINC Database Search


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MMsINC code: MMs01001176

Type: Neutral
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1ccccc1OCCn1cc(c2c1cccc2)C(O)=O

InChI:

InChI=1/C17H14ClNO3/c18-14-6-2-4-8-16(14)22-10-9-19-11-13(17(20)21)12-5-1-3-7-15(12)19/h1-8,11H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2011 kcal/mol

Physical Properties
Molecular Weight: 315.756 g/mol	logS: -4.1172	SlogP: 4.3383	Reactive groups: 0

Topological Properties
Globularity: 0.101926	Sterimol/B1: 2.99343	Sterimol/B2: 3.86411	Sterimol/B3: 5.21399
Sterimol/B4: 7.88692	Sterimol/L: 15.2565

Surface and Volume Properties
Accessible surface: 552.135	Positive charged surface: 277.131	Negative charged surface: 269.16	Volume: 288.25
Hydrophobic surface: 444.303	Hydrophilic surface: 107.832

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

MMs01001177
CHEMDIV-ZINC06721553