MMsINC Database Search


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MMsINC code: MMs01473201

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

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

InChI:

InChI=1/C20H23NO6/c1-13-4-6-15(16(22)10-13)20(24)27-12-19(23)21-9-8-14-5-7-17(25-2)18(11-14)26-3/h4-7,10-11,22H,8-9,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.73 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -3.98128	SlogP: 2.23349	Reactive groups: 0

Topological Properties
Globularity: 0.0559615	Sterimol/B1: 2.51881	Sterimol/B2: 4.61145	Sterimol/B3: 4.99398
Sterimol/B4: 6.13745	Sterimol/L: 21.9542

Surface and Volume Properties
Accessible surface: 693.846	Positive charged surface: 495.968	Negative charged surface: 197.878	Volume: 355.75
Hydrophobic surface: 548.807	Hydrophilic surface: 145.039

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.