MMsINC Database Search


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MMsINC code: MMs02508859

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O(C(=O)C)C1C(NCC1OC(=O)C)Cc1ccc(OC)cc1

InChI:

InChI=1/C16H21NO5/c1-10(18)21-15-9-17-14(16(15)22-11(2)19)8-12-4-6-13(20-3)7-5-12/h4-7,14-17H,8-9H2,1-3H3/t14-,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6142 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.21713	SlogP: 1.07287	Reactive groups: 0

Topological Properties
Globularity: 0.0843355	Sterimol/B1: 2.25774	Sterimol/B2: 3.54458	Sterimol/B3: 3.89546
Sterimol/B4: 8.52664	Sterimol/L: 17.071

Surface and Volume Properties
Accessible surface: 575.977	Positive charged surface: 396.331	Negative charged surface: 179.646	Volume: 297.875
Hydrophobic surface: 484.266	Hydrophilic surface: 91.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.