MMsINC Database Search


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MMsINC code: MMs01786151

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)NC(Cc1ccc(O)cc1)C(OC)=O

InChI:

InChI=1/C20H23NO5/c1-13(2)26-17-10-6-15(7-11-17)19(23)21-18(20(24)25-3)12-14-4-8-16(22)9-5-14/h4-11,13,18,22H,12H2,1-3H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5751 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.1114	SlogP: 2.69347	Reactive groups: 0

Topological Properties
Globularity: 0.0809863	Sterimol/B1: 2.80649	Sterimol/B2: 5.03682	Sterimol/B3: 5.57141
Sterimol/B4: 7.97996	Sterimol/L: 16.3986

Surface and Volume Properties
Accessible surface: 657.014	Positive charged surface: 423.651	Negative charged surface: 233.363	Volume: 348
Hydrophobic surface: 498.616	Hydrophilic surface: 158.398

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