MMsINC Database Search


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MMsINC code: MMs01584433

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1ccccc1O

InChI:

InChI=1/C16H14ClNO4/c17-12-7-5-11(6-8-12)9-18-15(20)10-22-16(21)13-3-1-2-4-14(13)19/h1-8,19H,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7224 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.07942	SlogP: 2.7852	Reactive groups: 0

Topological Properties
Globularity: 0.0328493	Sterimol/B1: 2.55032	Sterimol/B2: 3.56968	Sterimol/B3: 3.72687
Sterimol/B4: 5.8619	Sterimol/L: 19.675

Surface and Volume Properties
Accessible surface: 579.113	Positive charged surface: 306.409	Negative charged surface: 272.704	Volume: 286.5
Hydrophobic surface: 449.769	Hydrophilic surface: 129.344

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: no related molecules available.