MMsINC Database Search


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MMsINC code: MMs00937081

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₅

SMILES:

Clc1cc(Nc2c3c(ncc2C(OCC)=O)c(OC)ccc3)c(OC)cc1OC

InChI:

InChI=1/C21H21ClN2O5/c1-5-29-21(25)13-11-23-20-12(7-6-8-16(20)26-2)19(13)24-15-9-14(22)17(27-3)10-18(15)28-4/h6-11H,5H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.55 kcal/mol

Physical Properties
Molecular Weight: 416.861 g/mol	logS: -5.18811	SlogP: 4.8343	Reactive groups: 0

Topological Properties
Globularity: 0.148638	Sterimol/B1: 2.14261	Sterimol/B2: 5.27081	Sterimol/B3: 5.54817
Sterimol/B4: 11.4883	Sterimol/L: 16.5938

Surface and Volume Properties
Accessible surface: 682.641	Positive charged surface: 499.705	Negative charged surface: 180.148	Volume: 376.125
Hydrophobic surface: 590.838	Hydrophilic surface: 91.803

Pharmacophoric Properties
Hydrogen bond donors: 1	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.