MMsINC Database Search


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MMsINC code: MMs01512057

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1cc(cc(OC)c1OC)C(=O)Nc1cc(ccc1OC)C

InChI:

InChI=1/C17H18ClNO4/c1-10-5-6-14(21-2)13(7-10)19-17(20)11-8-12(18)16(23-4)15(9-11)22-3/h5-9H,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.506 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -4.71422	SlogP: 3.92652	Reactive groups: 0

Topological Properties
Globularity: 0.0247046	Sterimol/B1: 1.9884	Sterimol/B2: 3.12987	Sterimol/B3: 3.33632
Sterimol/B4: 8.82151	Sterimol/L: 16.0793

Surface and Volume Properties
Accessible surface: 590.34	Positive charged surface: 403.602	Negative charged surface: 186.738	Volume: 311.5
Hydrophobic surface: 537.838	Hydrophilic surface: 52.502

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.