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MMsINC code: MMs02352530

Type: Neutral
Formula: C₂₃H₂₉NO₄

SMILES:

O(CC(O)CN1CCC(O)(CC1)c1ccccc1)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C23H29NO4/c1-2-22(26)18-8-10-21(11-9-18)28-17-20(25)16-24-14-12-23(27,13-15-24)19-6-4-3-5-7-19/h3-11,20,25,27H,2,12-17H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.484 kcal/mol

Physical Properties
Molecular Weight: 383.488 g/mol	logS: -3.76239	SlogP: 3.3141	Reactive groups: 0

Topological Properties
Globularity: 0.0192487	Sterimol/B1: 3.00871	Sterimol/B2: 3.15524	Sterimol/B3: 3.77435
Sterimol/B4: 5.4544	Sterimol/L: 23.4386

Surface and Volume Properties
Accessible surface: 693.031	Positive charged surface: 461.599	Negative charged surface: 231.432	Volume: 386.125
Hydrophobic surface: 567.801	Hydrophilic surface: 125.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02352531
NCID-ZINC01729449