MMsINC Database Search


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MMsINC code: MMs01777731

Type: Neutral
Formula: C₂₀H₂₇FNO₃P

SMILES:

P(OC(C)C)(OC(C)C)(=O)C(NCc1ccccc1)c1ccccc1F

InChI:

InChI=1/C20H27FNO3P/c1-15(2)24-26(23,25-16(3)4)20(18-12-8-9-13-19(18)21)22-14-17-10-6-5-7-11-17/h5-13,15-16,20,22H,14H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6162 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -4.39867	SlogP: 4.9489	Reactive groups: 0

Topological Properties
Globularity: 0.220291	Sterimol/B1: 2.30929	Sterimol/B2: 3.81181	Sterimol/B3: 7.2168
Sterimol/B4: 8.38757	Sterimol/L: 15.7786

Surface and Volume Properties
Accessible surface: 643.623	Positive charged surface: 389.089	Negative charged surface: 254.534	Volume: 369.625
Hydrophobic surface: 546.119	Hydrophilic surface: 97.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.