MMsINC Database Search


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MMsINC code: MMs01869993

Type: Neutral
Formula: C₁₇H₁₄ClNO₅

SMILES:

Clc1cc(NC(=O)C2Oc3c(OC2)cccc3)c(cc1)C(OC)=O

InChI:

InChI=1/C17H14ClNO5/c1-22-17(21)11-7-6-10(18)8-12(11)19-16(20)15-9-23-13-4-2-3-5-14(13)24-15/h2-8,15H,9H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.684 kcal/mol

Physical Properties
Molecular Weight: 347.754 g/mol	logS: -4.74693	SlogP: 2.9051	Reactive groups: 0

Topological Properties
Globularity: 0.0543149	Sterimol/B1: 1.969	Sterimol/B2: 3.33343	Sterimol/B3: 3.90927
Sterimol/B4: 10.0711	Sterimol/L: 15.9771

Surface and Volume Properties
Accessible surface: 578.613	Positive charged surface: 335.788	Negative charged surface: 242.825	Volume: 299.125
Hydrophobic surface: 499.883	Hydrophilic surface: 78.73

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.