MMsINC Database Search


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MMsINC code: MMs01038891

Type: Neutral
Formula: C₁₈H₁₄ClNO₄

SMILES:

Clc1cc(NC(=O)C=2Oc3c(cc(cc3)C)C(=O)C=2)c(OC)cc1

InChI:

InChI=1/C18H14ClNO4/c1-10-3-5-15-12(7-10)14(21)9-17(24-15)18(22)20-13-8-11(19)4-6-16(13)23-2/h3-9H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2255 kcal/mol

Physical Properties
Molecular Weight: 343.766 g/mol	logS: -6.03561	SlogP: 3.75472	Reactive groups: 1

Topological Properties
Globularity: 0.0177955	Sterimol/B1: 2.82996	Sterimol/B2: 3.07571	Sterimol/B3: 4.53444
Sterimol/B4: 6.09755	Sterimol/L: 17.0816

Surface and Volume Properties
Accessible surface: 580.428	Positive charged surface: 322.552	Negative charged surface: 257.876	Volume: 305.5
Hydrophobic surface: 489.586	Hydrophilic surface: 90.842

Pharmacophoric Properties
Hydrogen bond donors: 1	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.