MMsINC Database Search


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MMsINC code: MMs02698208

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)C(=O)NCC(OCc1c2c(ccc1)cccc2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4164 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.63534	SlogP: 3.588	Reactive groups: 1

Topological Properties
Globularity: 0.00345759	Sterimol/B1: 2.37623	Sterimol/B2: 2.38108	Sterimol/B3: 3.04115
Sterimol/B4: 7.01779	Sterimol/L: 20.7828

Surface and Volume Properties
Accessible surface: 636.831	Positive charged surface: 374.765	Negative charged surface: 250.996	Volume: 337.125
Hydrophobic surface: 540.771	Hydrophilic surface: 96.06

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.