MMsINC Database Search


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MMsINC code: MMs00482851

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)C(N)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C18H20N2O4/c19-15(10-12-4-2-1-3-5-12)17(22)20-16(18(23)24)11-13-6-8-14(21)9-7-13/h1-9,15-16,21H,10-11,19H2,(H,20,22)(H,23,24)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1633 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -2.7471	SlogP: 1.07404	Reactive groups: 0

Topological Properties
Globularity: 0.10483	Sterimol/B1: 3.25932	Sterimol/B2: 4.34394	Sterimol/B3: 4.72944
Sterimol/B4: 7.72872	Sterimol/L: 15.3362

Surface and Volume Properties
Accessible surface: 587.634	Positive charged surface: 340.463	Negative charged surface: 247.171	Volume: 315.25
Hydrophobic surface: 380.349	Hydrophilic surface: 207.285

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.