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MMsINC code: MMs02826464

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(CC1N(CCC1)C)C(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-21-14-8-13-18(21)15-24-19(22)20(23,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,23H,8,13-15H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.111 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -3.78224	SlogP: 2.8714	Reactive groups: 0

Topological Properties
Globularity: 0.163933	Sterimol/B1: 2.26877	Sterimol/B2: 5.08466	Sterimol/B3: 5.7581
Sterimol/B4: 6.52163	Sterimol/L: 14.8735

Surface and Volume Properties
Accessible surface: 591.505	Positive charged surface: 402.237	Negative charged surface: 189.268	Volume: 328.5
Hydrophobic surface: 553.304	Hydrophilic surface: 38.201

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

MMs02826465
PUBCHEM-ZINC01852539