MMsINC Database Search


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MMsINC code: MMs00482671

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C17H19NO3/c1-20-17(19)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14/h2-10,16H,11-12,18H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.481 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.33772	SlogP: 2.57477	Reactive groups: 0

Topological Properties
Globularity: 0.0445358	Sterimol/B1: 2.54021	Sterimol/B2: 3.51577	Sterimol/B3: 3.7581
Sterimol/B4: 5.17194	Sterimol/L: 19.0756

Surface and Volume Properties
Accessible surface: 567.151	Positive charged surface: 364.567	Negative charged surface: 202.584	Volume: 286.625
Hydrophobic surface: 474.974	Hydrophilic surface: 92.177

Pharmacophoric Properties
Hydrogen bond donors: 1	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.