MMsINC Database Search


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MMsINC code: MMs02604632

Type: Neutral
Formula: C₁₇H₁₂ClNO₄

SMILES:

Clc1cc2c(Oc3nc(C)c(cc3C2=O)C(OCC=C)=O)cc1

InChI:

InChI=1/C17H12ClNO4/c1-3-6-22-17(21)11-8-13-15(20)12-7-10(18)4-5-14(12)23-16(13)19-9(11)2/h3-5,7-8H,1,6H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.493 kcal/mol

Physical Properties
Molecular Weight: 329.739 g/mol	logS: -4.9854	SlogP: 3.72292	Reactive groups: 0

Topological Properties
Globularity: 0.0122925	Sterimol/B1: 2.30043	Sterimol/B2: 2.53044	Sterimol/B3: 2.57189
Sterimol/B4: 8.38828	Sterimol/L: 17.0453

Surface and Volume Properties
Accessible surface: 558.734	Positive charged surface: 286.861	Negative charged surface: 271.872	Volume: 286.75
Hydrophobic surface: 406.869	Hydrophilic surface: 151.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.