MMsINC Database Search


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MMsINC code: MMs01483456

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc(O)ccc2)c(OC)cc1

InChI:

InChI=1/C16H14ClNO5/c1-22-14-6-5-11(17)8-13(14)18-15(20)9-23-16(21)10-3-2-4-12(19)7-10/h2-8,19H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7475 kcal/mol

Physical Properties
Molecular Weight: 335.743 g/mol	logS: -4.18576	SlogP: 2.8497	Reactive groups: 0

Topological Properties
Globularity: 0.0135059	Sterimol/B1: 2.40646	Sterimol/B2: 2.56599	Sterimol/B3: 3.55463
Sterimol/B4: 8.24849	Sterimol/L: 17.4677

Surface and Volume Properties
Accessible surface: 580.911	Positive charged surface: 337.051	Negative charged surface: 243.86	Volume: 294.375
Hydrophobic surface: 442.766	Hydrophilic surface: 138.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.