MMsINC Database Search


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MMsINC code: MMs00504149

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

OC(=O)C(NC(=O)c1ccc(cc1)CC)Cc1ccccc1

InChI:

InChI=1/C18H19NO3/c1-2-13-8-10-15(11-9-13)17(20)19-16(18(21)22)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5513 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.34536	SlogP: 2.67464	Reactive groups: 0

Topological Properties
Globularity: 0.0899222	Sterimol/B1: 2.78281	Sterimol/B2: 4.6277	Sterimol/B3: 5.80627
Sterimol/B4: 5.95518	Sterimol/L: 15.234

Surface and Volume Properties
Accessible surface: 557.904	Positive charged surface: 321.228	Negative charged surface: 236.676	Volume: 298
Hydrophobic surface: 418.164	Hydrophilic surface: 139.74

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

MMs00504150
CHEMBLOCK-ZINC00317436