MMsINC Database Search


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MMsINC code: MMs01870015

Type: Neutral
Formula: C₁₈H₁₄ClNO₅

SMILES:

Clc1cc(NC(=O)C2OC(=O)c3c(C2)cccc3)c(cc1)C(OC)=O

InChI:

InChI=1/C18H14ClNO5/c1-24-17(22)13-7-6-11(19)9-14(13)20-16(21)15-8-10-4-2-3-5-12(10)18(23)25-15/h2-7,9,15H,8H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.455 kcal/mol

Physical Properties
Molecular Weight: 359.765 g/mol	logS: -5.06293	SlogP: 2.84677	Reactive groups: 0

Topological Properties
Globularity: 0.0797821	Sterimol/B1: 1.969	Sterimol/B2: 4.34541	Sterimol/B3: 4.37139
Sterimol/B4: 10.1439	Sterimol/L: 15.8845

Surface and Volume Properties
Accessible surface: 582.131	Positive charged surface: 318.057	Negative charged surface: 264.074	Volume: 308.125
Hydrophobic surface: 463.89	Hydrophilic surface: 118.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.