MMsINC Database Search


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MMsINC code: MMs01473001

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)COC(=O)c1ccc(cc1O)C

InChI:

InChI=1/C19H21NO6/c1-12-4-6-14(15(21)8-12)19(23)26-11-18(22)20-10-13-5-7-16(24-2)17(9-13)25-3/h4-9,21H,10-11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5871 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.91981	SlogP: 2.45742	Reactive groups: 0

Topological Properties
Globularity: 0.0473125	Sterimol/B1: 2.96863	Sterimol/B2: 4.08285	Sterimol/B3: 5.36492
Sterimol/B4: 5.3801	Sterimol/L: 21.5076

Surface and Volume Properties
Accessible surface: 667.059	Positive charged surface: 473.584	Negative charged surface: 193.476	Volume: 335.625
Hydrophobic surface: 517.139	Hydrophilic surface: 149.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.