MMsINC Database Search


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MMsINC code: MMs02091558

Type: Neutral
Formula: C₁₅H₁₂O₇

SMILES:

O1c2c(ccc(O)c2)C(=O)C(O)C1c1cc(O)c(O)c(O)c1

InChI:

InChI=1/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0755 kcal/mol

Physical Properties
Molecular Weight: 304.254 g/mol	logS: -2.00657	SlogP: 1.2818	Reactive groups: 0

Topological Properties
Globularity: 0.0982799	Sterimol/B1: 3.73677	Sterimol/B2: 3.8538	Sterimol/B3: 4.05776
Sterimol/B4: 4.83919	Sterimol/L: 14.6972

Surface and Volume Properties
Accessible surface: 499.275	Positive charged surface: 306.592	Negative charged surface: 192.683	Volume: 253.875
Hydrophobic surface: 226.2	Hydrophilic surface: 273.075

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.