MMsINC Database Search


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MMsINC code: MMs00946589

Type: Neutral
Formula: C₂₁H₂₀ClNO₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.002 kcal/mol

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

Topological Properties
Globularity: 0.030513	Sterimol/B1: 2.72797	Sterimol/B2: 4.01612	Sterimol/B3: 4.16218
Sterimol/B4: 6.46531	Sterimol/L: 20.1386

Surface and Volume Properties
Accessible surface: 656.466	Positive charged surface: 413.907	Negative charged surface: 242.559	Volume: 363.5
Hydrophobic surface: 551.277	Hydrophilic surface: 105.189

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.