MMsINC Database Search


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MMsINC code: MMs02815407

Type: Neutral
Formula: C₁₈H₁₈NO₂P

SMILES:

P1(=O)(C=C(C)C(=CC1(O)c1ncccc1)C)c1ccccc1

InChI:

InChI=1/C18H18NO2P/c1-14-12-18(20,17-10-6-7-11-19-17)22(21,13-15(14)2)16-8-4-3-5-9-16/h3-13,20H,1-2H3/t18-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.329 kcal/mol

Physical Properties
Molecular Weight: 311.321 g/mol	logS: -2.7168	SlogP: 3.0203	Reactive groups: 0

Topological Properties
Globularity: 0.280558	Sterimol/B1: 2.44606	Sterimol/B2: 2.49913	Sterimol/B3: 5.51937
Sterimol/B4: 6.86625	Sterimol/L: 14.4233

Surface and Volume Properties
Accessible surface: 532.554	Positive charged surface: 324.006	Negative charged surface: 208.549	Volume: 302
Hydrophobic surface: 475.337	Hydrophilic surface: 57.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.