MMsINC Database Search


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MMsINC code: MMs03914332

Type: Neutral
Formula: C₂₂H₁₈NO₅P

SMILES:

P(Oc1cc2c(cc1C(=O)Nc1ccccc1C)cc1c(c2)cccc1)(O)(O)=O

InChI:

InChI=1/C22H18NO5P/c1-14-6-2-5-9-20(14)23-22(24)19-12-17-10-15-7-3-4-8-16(15)11-18(17)13-21(19)28-29(25,26)27/h2-13H,1H3,(H,23,24)(H2,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9022 kcal/mol

Physical Properties
Molecular Weight: 407.362 g/mol	logS: -6.76388	SlogP: 3.95502	Reactive groups: 0

Topological Properties
Globularity: 0.0164292	Sterimol/B1: 2.128	Sterimol/B2: 2.23699	Sterimol/B3: 3.86056
Sterimol/B4: 10.2981	Sterimol/L: 18.45

Surface and Volume Properties
Accessible surface: 643.614	Positive charged surface: 318.452	Negative charged surface: 302.943	Volume: 363.125
Hydrophobic surface: 491.283	Hydrophilic surface: 152.331

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.