MMsINC Database Search


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MMsINC code: MMs00457341

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(=O)N)CO

InChI:

InChI=1/C18H18N2O4/c19-17(22)16(9-21)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16,21H,9-10H2,(H2,19,22)(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1774 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.16866	SlogP: 1.3713	Reactive groups: 0

Topological Properties
Globularity: 0.0379941	Sterimol/B1: 2.52301	Sterimol/B2: 3.45643	Sterimol/B3: 3.85401
Sterimol/B4: 7.99416	Sterimol/L: 16.258

Surface and Volume Properties
Accessible surface: 581.505	Positive charged surface: 352.017	Negative charged surface: 219.756	Volume: 305.25
Hydrophobic surface: 390.031	Hydrophilic surface: 191.474

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.