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MMsINC code: MMs02855131

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CCN(C1)C

InChI:

InChI=1/C19H21NO3/c1-20-13-12-17(14-20)23-18(21)19(22,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,22H,12-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.818 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.58047	SlogP: 2.4813	Reactive groups: 0

Topological Properties
Globularity: 0.129822	Sterimol/B1: 3.6892	Sterimol/B2: 4.21388	Sterimol/B3: 4.44736
Sterimol/B4: 7.22012	Sterimol/L: 13.8264

Surface and Volume Properties
Accessible surface: 568.438	Positive charged surface: 384.87	Negative charged surface: 183.568	Volume: 311.5
Hydrophobic surface: 523.685	Hydrophilic surface: 44.753

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

MMs02855132
PUBCHEM-ZINC02019505