MMsINC Database Search


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MMsINC code: MMs01506299

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(CC)c1ccc(cc1OC)C(OCC(=O)NCCc1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5557 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.19652	SlogP: 2.60957	Reactive groups: 0

Topological Properties
Globularity: 0.0197942	Sterimol/B1: 2.57451	Sterimol/B2: 3.61712	Sterimol/B3: 3.62078
Sterimol/B4: 8.12144	Sterimol/L: 21.2203

Surface and Volume Properties
Accessible surface: 689.049	Positive charged surface: 473.234	Negative charged surface: 215.815	Volume: 352.75
Hydrophobic surface: 560.356	Hydrophilic surface: 128.693

Pharmacophoric Properties
Hydrogen bond donors: 1	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.