MMsINC Database Search


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MMsINC code: MMs00587115

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(CC(=O)n1cc(c2c1cccc2)C(OC)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H19NO4/c1-13-8-9-15(10-14(13)2)25-12-19(22)21-11-17(20(23)24-3)16-6-4-5-7-18(16)21/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5063 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.13039	SlogP: 3.76394	Reactive groups: 0

Topological Properties
Globularity: 0.00683313	Sterimol/B1: 2.37919	Sterimol/B2: 2.51185	Sterimol/B3: 5.18897
Sterimol/B4: 7.4287	Sterimol/L: 17.0885

Surface and Volume Properties
Accessible surface: 614.751	Positive charged surface: 364.304	Negative charged surface: 244.557	Volume: 325.125
Hydrophobic surface: 526.48	Hydrophilic surface: 88.271

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.