MMsINC Database Search


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MMsINC code: MMs00584597

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2661 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.24247	SlogP: 2.50909	Reactive groups: 0

Topological Properties
Globularity: 0.104731	Sterimol/B1: 3.10133	Sterimol/B2: 4.2585	Sterimol/B3: 6.06694
Sterimol/B4: 6.80084	Sterimol/L: 14.4072

Surface and Volume Properties
Accessible surface: 568.541	Positive charged surface: 346.96	Negative charged surface: 221.581	Volume: 299.125
Hydrophobic surface: 508.255	Hydrophilic surface: 60.286

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.