MMsINC Database Search


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MMsINC code: MMs02141842

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CC(O)CNC(=O)c1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H21NO4/c1-13-3-5-14(6-4-13)18(21)19-11-15(20)12-23-17-9-7-16(22-2)8-10-17/h3-10,15,20H,11-12H2,1-2H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4729 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.69749	SlogP: 2.17332	Reactive groups: 0

Topological Properties
Globularity: 0.00952438	Sterimol/B1: 2.51429	Sterimol/B2: 3.38378	Sterimol/B3: 3.88401
Sterimol/B4: 4.78587	Sterimol/L: 21.6118

Surface and Volume Properties
Accessible surface: 613.311	Positive charged surface: 396.625	Negative charged surface: 216.686	Volume: 310.5
Hydrophobic surface: 514.362	Hydrophilic surface: 98.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.