MMsINC Database Search


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MMsINC code: MMs00554516

Type: Neutral
Formula: C₁₉H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)c1n(c2c(cccc2)c1C(O)=O)CC=C

InChI:

InChI=1/C19H14ClNO3/c1-2-11-21-15-6-4-3-5-14(15)16(19(23)24)17(21)18(22)12-7-9-13(20)10-8-12/h2-10H,1,11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.02 kcal/mol

Physical Properties
Molecular Weight: 339.778 g/mol	logS: -4.99444	SlogP: 4.6763	Reactive groups: 0

Topological Properties
Globularity: 0.22814	Sterimol/B1: 2.17214	Sterimol/B2: 3.3383	Sterimol/B3: 5.74472
Sterimol/B4: 9.01681	Sterimol/L: 14.7044

Surface and Volume Properties
Accessible surface: 559.039	Positive charged surface: 251.837	Negative charged surface: 302.075	Volume: 312.625
Hydrophobic surface: 407.159	Hydrophilic surface: 151.88

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

MMs00554517
CHEMBLOCK-ZINC04498287