MMsINC Database Search


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MMsINC code: MMs01522808

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C(=O)CC)ccc1OC

InChI:

InChI=1/C18H18ClNO4/c1-3-16(21)12-4-7-14(8-5-12)24-11-18(22)20-13-6-9-17(23-2)15(19)10-13/h4-10H,3,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.076 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.7304	SlogP: 3.9588	Reactive groups: 0

Topological Properties
Globularity: 0.00923633	Sterimol/B1: 2.52564	Sterimol/B2: 3.26093	Sterimol/B3: 4.41586
Sterimol/B4: 4.88843	Sterimol/L: 21.318

Surface and Volume Properties
Accessible surface: 619.758	Positive charged surface: 372.476	Negative charged surface: 247.282	Volume: 320.125
Hydrophobic surface: 506.859	Hydrophilic surface: 112.899

Pharmacophoric Properties
Hydrogen bond donors: 1	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.