MMsINC Database Search


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MMsINC code: MMs02264222

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)NC(Oc2ccccc2)=O)C1=O

InChI:

InChI=1/C21H20N2O5/c1-3-23(4-2)15-11-10-14-12-17(20(25)28-18(14)13-15)19(24)22-21(26)27-16-8-6-5-7-9-16/h5-13H,3-4H2,1-2H3,(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5724 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.73145	SlogP: 3.1504	Reactive groups: 0

Topological Properties
Globularity: 0.0229322	Sterimol/B1: 2.63398	Sterimol/B2: 2.89099	Sterimol/B3: 4.01719
Sterimol/B4: 6.62889	Sterimol/L: 21.1734

Surface and Volume Properties
Accessible surface: 648.671	Positive charged surface: 384.046	Negative charged surface: 264.625	Volume: 356.625
Hydrophobic surface: 453.533	Hydrophilic surface: 195.138

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.