MMsINC Database Search


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MMsINC code: MMs00656000

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O=C1N(CCC)C(=O)c2c1cc(cc2)C(=O)Nc1ccc(cc1)CC(O)=O

InChI:

InChI=1/C20H18N2O5/c1-2-9-22-19(26)15-8-5-13(11-16(15)20(22)27)18(25)21-14-6-3-12(4-7-14)10-17(23)24/h3-8,11H,2,9-10H2,1H3,(H,21,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9963 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.46457	SlogP: 2.57197	Reactive groups: 0

Topological Properties
Globularity: 0.0179478	Sterimol/B1: 2.77506	Sterimol/B2: 2.93411	Sterimol/B3: 3.41949
Sterimol/B4: 5.57618	Sterimol/L: 21.7533

Surface and Volume Properties
Accessible surface: 626.629	Positive charged surface: 373.558	Negative charged surface: 253.072	Volume: 335.375
Hydrophobic surface: 395.412	Hydrophilic surface: 231.217

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00656001
CHEMBRIDGE-ZINC01061154