MMsINC Database Search


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MMsINC code: MMs03801516

Type: Neutral
Formula: C₁₀H₁₁O₅P

SMILES:

P(Oc1cc2CCCc2cc1)(O)(=O)C(O)=O

InChI:

InChI=1/C10H11O5P/c11-10(12)16(13,14)15-9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0898 kcal/mol

Physical Properties
Molecular Weight: 242.167 g/mol	logS: -2.3811	SlogP: 1.34724	Reactive groups: 0

Topological Properties
Globularity: 0.0481865	Sterimol/B1: 2.62423	Sterimol/B2: 2.74011	Sterimol/B3: 3.55745
Sterimol/B4: 5.36315	Sterimol/L: 13.9593

Surface and Volume Properties
Accessible surface: 431.633	Positive charged surface: 244.89	Negative charged surface: 186.743	Volume: 201.875
Hydrophobic surface: 248.659	Hydrophilic surface: 182.974

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.