MMsINC Database Search


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MMsINC code: MMs01569808

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1cc(ccc1)CNC(=O)COC(=O)c1cc(OC)ccc1O

InChI:

InChI=1/C17H16ClNO5/c1-23-13-5-6-15(20)14(8-13)17(22)24-10-16(21)19-9-11-3-2-4-12(18)7-11/h2-8,20H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8477 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.1298	SlogP: 2.7938	Reactive groups: 0

Topological Properties
Globularity: 0.030507	Sterimol/B1: 2.56703	Sterimol/B2: 3.63739	Sterimol/B3: 4.73853
Sterimol/B4: 7.43917	Sterimol/L: 18.8412

Surface and Volume Properties
Accessible surface: 620.621	Positive charged surface: 368.944	Negative charged surface: 251.676	Volume: 311
Hydrophobic surface: 478.83	Hydrophilic surface: 141.791

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.