MMsINC Database Search


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MMsINC code: MMs00259055

Type: Neutral
Formula: C₁₇H₂₂ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)CNC(=O)CCCCCC

InChI:

InChI=1/C17H22ClNO4/c1-2-3-4-5-6-16(21)19-11-17(22)23-12-15(20)13-7-9-14(18)10-8-13/h7-10H,2-6,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2976 kcal/mol

Physical Properties
Molecular Weight: 339.819 g/mol	logS: -5.27483	SlogP: 3.1525	Reactive groups: 1

Topological Properties
Globularity: 0.00710238	Sterimol/B1: 2.3761	Sterimol/B2: 2.37638	Sterimol/B3: 3.81401
Sterimol/B4: 4.23188	Sterimol/L: 24.577

Surface and Volume Properties
Accessible surface: 655.506	Positive charged surface: 403.059	Negative charged surface: 252.447	Volume: 325.375
Hydrophobic surface: 501.838	Hydrophilic surface: 153.668

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.