MMsINC Database Search


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MMsINC code: MMs00092242

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCN(CC1)CCOC(=O)C1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C20H21NO4/c22-20(24-14-11-21-9-12-23-13-10-21)19-15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)19/h1-8,19H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.014 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.20886	SlogP: 2.7996	Reactive groups: 0

Topological Properties
Globularity: 0.109438	Sterimol/B1: 3.11045	Sterimol/B2: 3.46439	Sterimol/B3: 4.47852
Sterimol/B4: 7.82115	Sterimol/L: 15.744

Surface and Volume Properties
Accessible surface: 568.237	Positive charged surface: 402.116	Negative charged surface: 166.121	Volume: 325.5
Hydrophobic surface: 530.451	Hydrophilic surface: 37.786

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00092243
ASINEX-ZINC00206666