MMsINC Database Search


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MMsINC code: MMs00946574

Type: Neutral
Formula: C₂₁H₂₀ClNO₅

SMILES:

Clc1cc(ccc1)CNC(=O)CC=1C(Oc2c(cc(OC)c(OC)c2)C=1C)=O

InChI:

InChI=1/C21H20ClNO5/c1-12-15-8-18(26-2)19(27-3)10-17(15)28-21(25)16(12)9-20(24)23-11-13-5-4-6-14(22)7-13/h4-8,10H,9,11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.009 kcal/mol

Physical Properties
Molecular Weight: 401.846 g/mol	logS: -5.76843	SlogP: 4.0226	Reactive groups: 0

Topological Properties
Globularity: 0.0294075	Sterimol/B1: 2.67368	Sterimol/B2: 3.5545	Sterimol/B3: 4.07306
Sterimol/B4: 6.4634	Sterimol/L: 20.1539

Surface and Volume Properties
Accessible surface: 670.521	Positive charged surface: 420.698	Negative charged surface: 249.823	Volume: 364.5
Hydrophobic surface: 556.969	Hydrophilic surface: 113.552

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.