MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03545957

Type: Ionized
Formula: C₂₀H₁₅O₄-

SMILES:

OC12c3c(-c4c(cccc4)C1O)ccc1c3c(ccc1)C(O)C2[O-]

InChI:

InChI=1/C20H15O4/c21-17-14-7-3-4-10-8-9-12-11-5-1-2-6-13(11)18(22)20(24,19(17)23)16(12)15(10)14/h1-9,17-19,21-22,24H/q-1/t17-,18-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7267 kcal/mol

Physical Properties
Molecular Weight: 319.336 g/mol	logS: -5.16886	SlogP: 3.09	Reactive groups: 0

Topological Properties
Globularity: 0.0611546	Sterimol/B1: 2.98806	Sterimol/B2: 4.02902	Sterimol/B3: 4.05308
Sterimol/B4: 7.00105	Sterimol/L: 14.3387

Surface and Volume Properties
Accessible surface: 483.97	Positive charged surface: 238.631	Negative charged surface: 228.151	Volume: 290
Hydrophobic surface: 369.506	Hydrophilic surface: 114.464

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03545956
PUBCHEM-ZINC06116968