MMsINC Database Search


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MMsINC code: MMs01563968

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₆

SMILES:

Clc1cc(C(OCC(=O)Nc2cc(OCC)c(OCC)cc2)=O)c(OC)cc1N

InChI:

InChI=1/C20H23ClN2O6/c1-4-27-16-7-6-12(8-18(16)28-5-2)23-19(24)11-29-20(25)13-9-14(21)15(22)10-17(13)26-3/h6-10H,4-5,11,22H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.65 kcal/mol

Physical Properties
Molecular Weight: 422.865 g/mol	logS: -5.02377	SlogP: 3.5237	Reactive groups: 0

Topological Properties
Globularity: 0.0211123	Sterimol/B1: 2.55073	Sterimol/B2: 2.84695	Sterimol/B3: 3.80654
Sterimol/B4: 9.17228	Sterimol/L: 19.816

Surface and Volume Properties
Accessible surface: 737.709	Positive charged surface: 503.908	Negative charged surface: 233.8	Volume: 380.25
Hydrophobic surface: 543.73	Hydrophilic surface: 193.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.