MMsINC Database Search


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MMsINC code: MMs01407354

Type: Neutral
Formula: C₁₈H₂₆ClNO₅

SMILES:

Clc1cc(cc(OCC)c1OCCC)C(OCC(=O)NCC(C)C)=O

InChI:

InChI=1/C18H26ClNO5/c1-5-7-24-17-14(19)8-13(9-15(17)23-6-2)18(22)25-11-16(21)20-10-12(3)4/h8-9,12H,5-7,10-11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5187 kcal/mol

Physical Properties
Molecular Weight: 371.861 g/mol	logS: -4.36117	SlogP: 3.4565	Reactive groups: 0

Topological Properties
Globularity: 0.0172291	Sterimol/B1: 2.24476	Sterimol/B2: 2.3669	Sterimol/B3: 4.15769
Sterimol/B4: 8.9282	Sterimol/L: 21.0939

Surface and Volume Properties
Accessible surface: 701.553	Positive charged surface: 464.901	Negative charged surface: 236.652	Volume: 359.375
Hydrophobic surface: 518.82	Hydrophilic surface: 182.733

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.