MMsINC Database Search


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MMsINC code: MMs02290337

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)CC1NC(=O)C(NC1=O)Cc1ccc(O)cc1

InChI:

InChI=1/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.868 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.01936	SlogP: 0.86614	Reactive groups: 0

Topological Properties
Globularity: 0.0478417	Sterimol/B1: 2.9268	Sterimol/B2: 3.31511	Sterimol/B3: 4.05034
Sterimol/B4: 5.26928	Sterimol/L: 18.3519

Surface and Volume Properties
Accessible surface: 561.51	Positive charged surface: 325	Negative charged surface: 236.51	Volume: 303.125
Hydrophobic surface: 358.135	Hydrophilic surface: 203.375

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.