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MMsINC code: MMs02333063

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O1c2cc(ccc2OC1)CC(NCC(O)c1cc(O)c(O)cc1)C

InChI:

InChI=1/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3/t11-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.025 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -2.31062	SlogP: 2.17617	Reactive groups: 0

Topological Properties
Globularity: 0.108345	Sterimol/B1: 2.0453	Sterimol/B2: 3.78513	Sterimol/B3: 4.43934
Sterimol/B4: 9.67972	Sterimol/L: 15.1793

Surface and Volume Properties
Accessible surface: 589.861	Positive charged surface: 384.426	Negative charged surface: 205.435	Volume: 311.375
Hydrophobic surface: 375.113	Hydrophilic surface: 214.748

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02333064
NCID-ZINC01704227