MMsINC Database Search


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MMsINC code: MMs01684594

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(CC(OCC(=O)c1c2c([nH]c1)cccc2)=O)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0703 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.18042	SlogP: 3.58964	Reactive groups: 1

Topological Properties
Globularity: 0.00417886	Sterimol/B1: 2.3801	Sterimol/B2: 2.51212	Sterimol/B3: 3.17902
Sterimol/B4: 5.46219	Sterimol/L: 21.0895

Surface and Volume Properties
Accessible surface: 627.982	Positive charged surface: 354.637	Negative charged surface: 267.693	Volume: 325.375
Hydrophobic surface: 497.822	Hydrophilic surface: 130.16

Pharmacophoric Properties
Hydrogen bond donors: 1	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.