MMsINC Database Search


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MMsINC code: MMs01571986

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cc(C(OCC(=O)Nc2ccc(cc2)C(C)C)=O)c(O)cc1

InChI:

InChI=1/C19H21NO5/c1-12(2)13-4-6-14(7-5-13)20-18(22)11-25-19(23)16-10-15(24-3)8-9-17(16)21/h4-10,12,21H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.38 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.95583	SlogP: 3.3197	Reactive groups: 0

Topological Properties
Globularity: 0.0201806	Sterimol/B1: 2.48331	Sterimol/B2: 4.13658	Sterimol/B3: 5.04826
Sterimol/B4: 5.577	Sterimol/L: 19.181

Surface and Volume Properties
Accessible surface: 633.142	Positive charged surface: 429.241	Negative charged surface: 203.901	Volume: 327.5
Hydrophobic surface: 462.882	Hydrophilic surface: 170.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.