MMsINC Database Search


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MMsINC code: MMs02404699

Type: Neutral
Formula: C₁₅H₂₃O₂P

SMILES:

P1(Oc2ccc(cc2)C(CC)C)(=O)CC(CC1)C

InChI:

InChI=1/C15H23O2P/c1-4-13(3)14-5-7-15(8-6-14)17-18(16)10-9-12(2)11-18/h5-8,12-13H,4,9-11H2,1-3H3/t12-,13-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7184 kcal/mol

Physical Properties
Molecular Weight: 266.321 g/mol	logS: -3.83263	SlogP: 3.8266	Reactive groups: 0

Topological Properties
Globularity: 0.06	Sterimol/B1: 2.53585	Sterimol/B2: 2.72776	Sterimol/B3: 4.36008
Sterimol/B4: 5.56517	Sterimol/L: 16.0346

Surface and Volume Properties
Accessible surface: 520.655	Positive charged surface: 352.73	Negative charged surface: 167.926	Volume: 277.625
Hydrophobic surface: 422.255	Hydrophilic surface: 98.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.