MMsINC Database Search


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MMsINC code: MMs00483637

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(C(=O)C(NC(OCc1ccccc1)=O)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H19NO4/c1-15(22-21(24)25-14-16-7-3-2-4-8-16)20(23)26-19-12-11-17-9-5-6-10-18(17)13-19/h2-13,15H,14H2,1H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1898 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.95342	SlogP: 4.3265	Reactive groups: 0

Topological Properties
Globularity: 0.0545105	Sterimol/B1: 2.07568	Sterimol/B2: 3.8741	Sterimol/B3: 4.12714
Sterimol/B4: 7.50212	Sterimol/L: 20.0531

Surface and Volume Properties
Accessible surface: 646.845	Positive charged surface: 362.79	Negative charged surface: 272.531	Volume: 338.875
Hydrophobic surface: 536.791	Hydrophilic surface: 110.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.