MMsINC Database Search


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MMsINC code: MMs01420025

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

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

InChI:

InChI=1/C20H23NO4/c1-5-24-18-12-8-15(9-13-18)19(22)14(2)25-20(23)16-6-10-17(11-7-16)21(3)4/h6-14H,5H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.406 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.49807	SlogP: 3.5795	Reactive groups: 0

Topological Properties
Globularity: 0.0261261	Sterimol/B1: 2.49494	Sterimol/B2: 3.44537	Sterimol/B3: 5.10074
Sterimol/B4: 5.21383	Sterimol/L: 21.4533

Surface and Volume Properties
Accessible surface: 648.637	Positive charged surface: 435.142	Negative charged surface: 213.495	Volume: 341.75
Hydrophobic surface: 536.181	Hydrophilic surface: 112.456

Pharmacophoric Properties
Hydrogen bond donors: 0	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.