MMsINC Database Search


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MMsINC code: MMs02008022

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O1c2cc(ccc2OC1)C(=O)NCCC1=Cc2c(NC1=O)cc(OC)cc2

InChI:

InChI=1/C20H18N2O5/c1-25-15-4-2-12-8-14(20(24)22-16(12)10-15)6-7-21-19(23)13-3-5-17-18(9-13)27-11-26-17/h2-5,8-10H,6-7,11H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3895 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.05265	SlogP: 2.5795	Reactive groups: 0

Topological Properties
Globularity: 0.0328496	Sterimol/B1: 2.39085	Sterimol/B2: 3.31563	Sterimol/B3: 4.13251
Sterimol/B4: 5.81925	Sterimol/L: 22.4443

Surface and Volume Properties
Accessible surface: 629.07	Positive charged surface: 412.499	Negative charged surface: 216.571	Volume: 333
Hydrophobic surface: 457.735	Hydrophilic surface: 171.335

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.