MMsINC Database Search


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MMsINC code: MMs01441245

Type: Neutral
Formula: C₁₇H₁₄ClNO₅

SMILES:

Clc1ccc(NC(=O)C(OC(=O)c2cc3OCOc3cc2)C)cc1

InChI:

InChI=1/C17H14ClNO5/c1-10(16(20)19-13-5-3-12(18)4-6-13)24-17(21)11-2-7-14-15(8-11)23-9-22-14/h2-8,10H,9H2,1H3,(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8178 kcal/mol

Physical Properties
Molecular Weight: 347.754 g/mol	logS: -4.77964	SlogP: 3.2527	Reactive groups: 0

Topological Properties
Globularity: 0.0257187	Sterimol/B1: 2.13972	Sterimol/B2: 2.47087	Sterimol/B3: 3.80014
Sterimol/B4: 7.03499	Sterimol/L: 19.6613

Surface and Volume Properties
Accessible surface: 591.334	Positive charged surface: 313.3	Negative charged surface: 278.034	Volume: 301.75
Hydrophobic surface: 445.495	Hydrophilic surface: 145.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.