MMsINC Database Search


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MMsINC code: MMs02407136

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

O1C2C(OC(OC2)c2ccccc2)C(O)C(N)C1OC

InChI:

InChI=1/C14H19NO5/c1-17-14-10(15)11(16)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-14,16H,7,15H2,1H3/t9-,10+,11-,12-,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.178 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -1.47696	SlogP: 0.2556	Reactive groups: 0

Topological Properties
Globularity: 0.129423	Sterimol/B1: 2.39575	Sterimol/B2: 2.55129	Sterimol/B3: 5.23812
Sterimol/B4: 6.71045	Sterimol/L: 14.3519

Surface and Volume Properties
Accessible surface: 502.508	Positive charged surface: 371.675	Negative charged surface: 130.834	Volume: 259.875
Hydrophobic surface: 385.253	Hydrophilic surface: 117.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.