MMsINC Database Search


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MMsINC code: MMs02879478

Type: Neutral
Formula: C₁₇H₁₄NO₅P

SMILES:

P(Oc1cc2c(cc1C(=O)Nc1ccccc1)cccc2)(O)(O)=O

InChI:

InChI=1/C17H14NO5P/c19-17(18-14-8-2-1-3-9-14)15-10-12-6-4-5-7-13(12)11-16(15)23-24(20,21)22/h1-11H,(H,18,19)(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2404 kcal/mol

Physical Properties
Molecular Weight: 343.275 g/mol	logS: -4.72553	SlogP: 2.4934	Reactive groups: 0

Topological Properties
Globularity: 0.0370866	Sterimol/B1: 3.02935	Sterimol/B2: 3.57121	Sterimol/B3: 4.59548
Sterimol/B4: 7.14354	Sterimol/L: 16.2459

Surface and Volume Properties
Accessible surface: 555.791	Positive charged surface: 281.286	Negative charged surface: 266.694	Volume: 297.625
Hydrophobic surface: 393.503	Hydrophilic surface: 162.288

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: no related molecules available.