MMsINC Database Search


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MMsINC code: MMs02757792

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccc(cc1NC(=O)Cc1ccc(OC)cc1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7462 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.90995	SlogP: 3.70647	Reactive groups: 0

Topological Properties
Globularity: 0.0580597	Sterimol/B1: 2.49676	Sterimol/B2: 3.11403	Sterimol/B3: 4.23855
Sterimol/B4: 9.45391	Sterimol/L: 17.3295

Surface and Volume Properties
Accessible surface: 623.735	Positive charged surface: 386.86	Negative charged surface: 236.875	Volume: 321
Hydrophobic surface: 523.817	Hydrophilic surface: 99.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.