MMsINC Database Search


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MMsINC code: MMs02237842

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

Oc1c2ncccc2c(cc1)C(=O)CCC(=O)CCC(O)=O

InChI:

InChI=1/C16H15NO5/c18-10(4-8-15(21)22)3-6-13(19)11-5-7-14(20)16-12(11)2-1-9-17-16/h1-2,5,7,9,20H,3-4,6,8H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7804 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -1.77125	SlogP: 2.3372	Reactive groups: 1

Topological Properties
Globularity: 0.0100192	Sterimol/B1: 2.42435	Sterimol/B2: 2.52634	Sterimol/B3: 2.56233
Sterimol/B4: 7.39396	Sterimol/L: 18.203

Surface and Volume Properties
Accessible surface: 548.156	Positive charged surface: 351.774	Negative charged surface: 190.846	Volume: 271.875
Hydrophobic surface: 324.995	Hydrophilic surface: 223.161

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02237843
NCID-ZINC01580194