MMsINC Database Search


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MMsINC code: MMs02284797

Type: Neutral
Formula: C₁₄H₁₈NO₄P

SMILES:

P(OCC)(=O)(C(Cc1c2c([nH]c1)cccc2)C(O)=O)C

InChI:

InChI=1/C14H18NO4P/c1-3-19-20(2,18)13(14(16)17)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,3,8H2,1-2H3,(H,16,17)/t13-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.077 kcal/mol

Physical Properties
Molecular Weight: 295.275 g/mol	logS: -1.79914	SlogP: 2.03777	Reactive groups: 0

Topological Properties
Globularity: 0.0737059	Sterimol/B1: 2.4271	Sterimol/B2: 2.97213	Sterimol/B3: 4.88079
Sterimol/B4: 5.94686	Sterimol/L: 15.335

Surface and Volume Properties
Accessible surface: 511.7	Positive charged surface: 322.415	Negative charged surface: 186.405	Volume: 273.5
Hydrophobic surface: 341.337	Hydrophilic surface: 170.363

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02284798
NCID-ZINC01643291