MMsINC Database Search


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MMsINC code: MMs02576915

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)C(OC(C(=O)Nc1ccc(OCC)cc1)C)=O

InChI:

InChI=1/C18H18ClNO4/c1-3-23-16-10-8-15(9-11-16)20-17(21)12(2)24-18(22)13-4-6-14(19)7-5-13/h4-12H,3H2,1-2H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1154 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.20213	SlogP: 3.9227	Reactive groups: 0

Topological Properties
Globularity: 0.0234175	Sterimol/B1: 3.05248	Sterimol/B2: 3.35751	Sterimol/B3: 3.61275
Sterimol/B4: 6.23161	Sterimol/L: 20.9305

Surface and Volume Properties
Accessible surface: 630.157	Positive charged surface: 342.132	Negative charged surface: 288.026	Volume: 319.75
Hydrophobic surface: 509.354	Hydrophilic surface: 120.803

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