MMsINC Database Search


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MMsINC code: MMs02111124

Type: Ionized
Formula: C₁₇H₁₃O₅-

SMILES:

O1C(C(c2c(cccc2)C1=O)C(=O)[O-])c1cc(OC)ccc1

InChI:

InChI=1/C17H14O5/c1-21-11-6-4-5-10(9-11)15-14(16(18)19)12-7-2-3-8-13(12)17(20)22-15/h2-9,14-15H,1H3,(H,18,19)/p-1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3384 kcal/mol

Physical Properties
Molecular Weight: 297.286 g/mol	logS: -3.89961	SlogP: 1.5359	Reactive groups: 0

Topological Properties
Globularity: 0.0846287	Sterimol/B1: 2.52115	Sterimol/B2: 2.53618	Sterimol/B3: 5.3103
Sterimol/B4: 5.83336	Sterimol/L: 15.37

Surface and Volume Properties
Accessible surface: 505.735	Positive charged surface: 279.163	Negative charged surface: 226.572	Volume: 270.5
Hydrophobic surface: 380.506	Hydrophilic surface: 125.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02111123
KEYORGANICS-ZINC02585587