MMsINC Database Search


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MMsINC code: MMs03539974

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

Oc1c2c(cc(c1)CNCCO)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C17H15NO5/c19-5-4-18-8-9-6-11-15(13(21)7-9)17(23)14-10(16(11)22)2-1-3-12(14)20/h1-3,6-7,18-21H,4-5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6537 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -2.69906	SlogP: 1.2215	Reactive groups: 0

Topological Properties
Globularity: 0.063253	Sterimol/B1: 2.74303	Sterimol/B2: 3.63053	Sterimol/B3: 3.93833
Sterimol/B4: 7.01676	Sterimol/L: 16.3452

Surface and Volume Properties
Accessible surface: 544.444	Positive charged surface: 366.472	Negative charged surface: 177.971	Volume: 279.625
Hydrophobic surface: 322.936	Hydrophilic surface: 221.508

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03539975
PUBCHEM-ZINC06093802