MMsINC Database Search


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MMsINC code: MMs03034687

Type: Neutral
Formula: C₂₁H₃₀NO₃P

SMILES:

P(OCCC)(OCCC)(=O)C(Nc1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C21H30NO3P/c1-4-16-24-26(23,25-17-5-2)21(19-10-8-7-9-11-19)22-20-14-12-18(6-3)13-15-20/h7-15,21-22H,4-6,16-17H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7528 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.89791	SlogP: 5.43127	Reactive groups: 0

Topological Properties
Globularity: 0.269332	Sterimol/B1: 2.36485	Sterimol/B2: 2.52996	Sterimol/B3: 8.21686
Sterimol/B4: 10.1111	Sterimol/L: 16.4913

Surface and Volume Properties
Accessible surface: 710.582	Positive charged surface: 475.465	Negative charged surface: 235.117	Volume: 386
Hydrophobic surface: 615.476	Hydrophilic surface: 95.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.