MMsINC Database Search


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MMsINC code: MMs03068421

Type: Neutral
Formula: C₂₀H₂₀ClNO₄

SMILES:

Clc1cc(-c2[nH]c3c(cc(OCC)cc3)c2CC(O)=O)c(OCC)cc1

InChI:

InChI=1/C20H20ClNO4/c1-3-25-13-6-7-17-14(10-13)15(11-19(23)24)20(22-17)16-9-12(21)5-8-18(16)26-4-2/h5-10,22H,3-4,11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9706 kcal/mol

Physical Properties
Molecular Weight: 373.836 g/mol	logS: -5.5903	SlogP: 4.91277	Reactive groups: 0

Topological Properties
Globularity: 0.085205	Sterimol/B1: 3.71021	Sterimol/B2: 4.10492	Sterimol/B3: 4.59081
Sterimol/B4: 7.17574	Sterimol/L: 17.1825

Surface and Volume Properties
Accessible surface: 609.894	Positive charged surface: 361.5	Negative charged surface: 244.525	Volume: 343.375
Hydrophobic surface: 482.608	Hydrophilic surface: 127.286

Pharmacophoric Properties
Hydrogen bond donors: 3	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.