MMsINC Database Search


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MMsINC code: MMs01739009

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CC)c1ccc(cc1)CCNC(=O)C(O)c1ccccc1

InChI:

InChI=1/C18H21NO3/c1-2-22-16-10-8-14(9-11-16)12-13-19-18(21)17(20)15-6-4-3-5-7-15/h3-11,17,20H,2,12-13H2,1H3,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7373 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.53543	SlogP: 2.57307	Reactive groups: 0

Topological Properties
Globularity: 0.0616391	Sterimol/B1: 3.24587	Sterimol/B2: 3.84272	Sterimol/B3: 4.68175
Sterimol/B4: 5.03898	Sterimol/L: 17.6133

Surface and Volume Properties
Accessible surface: 595.048	Positive charged surface: 366.428	Negative charged surface: 228.62	Volume: 304.625
Hydrophobic surface: 486.164	Hydrophilic surface: 108.884

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.