MMsINC Database Search


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MMsINC code: MMs00946529

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)CNC(=O)CC=1C(Oc2c(C=1C)c(OC)cc(c2)C)=O

InChI:

InChI=1/C21H20ClNO4/c1-12-8-17(26-3)20-13(2)16(21(25)27-18(20)9-12)10-19(24)23-11-14-4-6-15(22)7-5-14/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)=94.7285 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -6.19197	SlogP: 4.32242	Reactive groups: 0

Topological Properties
Globularity: 0.0309301	Sterimol/B1: 2.56906	Sterimol/B2: 3.6729	Sterimol/B3: 4.19128
Sterimol/B4: 6.79331	Sterimol/L: 20.609

Surface and Volume Properties
Accessible surface: 658.039	Positive charged surface: 388.589	Negative charged surface: 269.451	Volume: 356
Hydrophobic surface: 561.725	Hydrophilic surface: 96.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.