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MMsINC code: MMs02595233

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O1C(Nc2cc(ccc2C)C(O)=O)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C18H17NO6/c1-9-4-5-10(17(20)21)8-12(9)19-16-11-6-7-13(23-2)15(24-3)14(11)18(22)25-16/h4-8,16,19H,1-3H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1045 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.59117	SlogP: 3.08702	Reactive groups: 0

Topological Properties
Globularity: 0.146338	Sterimol/B1: 2.40256	Sterimol/B2: 3.13405	Sterimol/B3: 5.7362
Sterimol/B4: 7.25972	Sterimol/L: 16.37

Surface and Volume Properties
Accessible surface: 580.757	Positive charged surface: 384.018	Negative charged surface: 196.739	Volume: 311.25
Hydrophobic surface: 404.855	Hydrophilic surface: 175.902

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02595234
OTAVA-ZINC05375293