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MMsINC code: MMs02284793

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6358 kcal/mol

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

Topological Properties
Globularity: 0.22425	Sterimol/B1: 2.28874	Sterimol/B2: 3.03421	Sterimol/B3: 5.53509
Sterimol/B4: 6.48197	Sterimol/L: 13.9263

Surface and Volume Properties
Accessible surface: 515.855	Positive charged surface: 323.014	Negative charged surface: 189.03	Volume: 269.375
Hydrophobic surface: 338.032	Hydrophilic surface: 177.823

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

MMs02284794
NCID-ZINC01643289