MMsINC Database Search


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MMsINC code: MMs01612693

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(CC(=O)NCc1ccc(cc1)C(OC)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H19NO4/c1-25-21(24)17-8-6-15(7-9-17)13-22-20(23)14-26-19-11-10-16-4-2-3-5-18(16)12-19/h2-12H,13-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7559 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.63534	SlogP: 3.588	Reactive groups: 0

Topological Properties
Globularity: 0.0221232	Sterimol/B1: 2.63931	Sterimol/B2: 3.04788	Sterimol/B3: 4.37348
Sterimol/B4: 6.27637	Sterimol/L: 22.2236

Surface and Volume Properties
Accessible surface: 653.251	Positive charged surface: 401.675	Negative charged surface: 240.671	Volume: 338.125
Hydrophobic surface: 547.068	Hydrophilic surface: 106.183

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.