MMsINC Database Search


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MMsINC code: MMs03342408

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(C(=O)NC(CCc1ccccc1)C)c1ccccc1)C(=O)C

InChI:

InChI=1/C20H23NO3/c1-15(13-14-17-9-5-3-6-10-17)21-20(23)19(24-16(2)22)18-11-7-4-8-12-18/h3-12,15,19H,13-14H2,1-2H3,(H,21,23)/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1379 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.30489	SlogP: 3.52377	Reactive groups: 0

Topological Properties
Globularity: 0.0900955	Sterimol/B1: 2.25135	Sterimol/B2: 3.13446	Sterimol/B3: 4.25907
Sterimol/B4: 9.92903	Sterimol/L: 17.0739

Surface and Volume Properties
Accessible surface: 612.795	Positive charged surface: 365.042	Negative charged surface: 247.754	Volume: 337
Hydrophobic surface: 533.12	Hydrophilic surface: 79.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.