MMsINC Database Search


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MMsINC code: MMs03846430

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(CC(=O)c1c2c(n(c1)CC(OCC)=O)cccc2)c1ccccc1

InChI:

InChI=1/C20H19NO4/c1-2-24-20(23)13-21-12-17(16-10-6-7-11-18(16)21)19(22)14-25-15-8-4-3-5-9-15/h3-12H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2704 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.4538	SlogP: 3.7325	Reactive groups: 1

Topological Properties
Globularity: 0.0316381	Sterimol/B1: 2.26291	Sterimol/B2: 2.5129	Sterimol/B3: 3.81306
Sterimol/B4: 10.6653	Sterimol/L: 17.8559

Surface and Volume Properties
Accessible surface: 619.228	Positive charged surface: 371.495	Negative charged surface: 243.13	Volume: 327.5
Hydrophobic surface: 516.399	Hydrophilic surface: 102.829

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: no related molecules available.