MMsINC Database Search


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MMsINC code: MMs02177443

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

Oc1cc(ccc1O)C1NC(=O)NC(C)=C1C(OCc1ccccc1)=O

InChI:

InChI=1/C19H18N2O5/c1-11-16(18(24)26-10-12-5-3-2-4-6-12)17(21-19(25)20-11)13-7-8-14(22)15(23)9-13/h2-9,17,22-23H,10H2,1H3,(H2,20,21,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8368 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -3.56156	SlogP: 2.831	Reactive groups: 0

Topological Properties
Globularity: 0.141476	Sterimol/B1: 2.39769	Sterimol/B2: 2.46901	Sterimol/B3: 4.70185
Sterimol/B4: 8.22591	Sterimol/L: 14.4652

Surface and Volume Properties
Accessible surface: 551.123	Positive charged surface: 351.346	Negative charged surface: 199.777	Volume: 321.625
Hydrophobic surface: 354.767	Hydrophilic surface: 196.356

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.