MMsINC Database Search


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MMsINC code: MMs01241468

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)C)C

InChI:

InChI=1/C18H19NO3/c1-13(18(21)22-2)19-17(20)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16H,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0754 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.97032	SlogP: 2.4962	Reactive groups: 0

Topological Properties
Globularity: 0.143024	Sterimol/B1: 2.13016	Sterimol/B2: 3.19428	Sterimol/B3: 4.88493
Sterimol/B4: 9.03804	Sterimol/L: 15.4859

Surface and Volume Properties
Accessible surface: 563.975	Positive charged surface: 362.412	Negative charged surface: 201.563	Volume: 298.875
Hydrophobic surface: 486.206	Hydrophilic surface: 77.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.