MMsINC Database Search


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MMsINC code: MMs01230121

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(O)=O)c2)C(=CC1=O)C

InChI:

InChI=1/C18H14O5/c1-11-8-17(19)23-16-9-14(6-7-15(11)16)22-10-12-2-4-13(5-3-12)18(20)21/h2-9H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7745 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.88908	SlogP: 3.5525	Reactive groups: 0

Topological Properties
Globularity: 0.0393991	Sterimol/B1: 2.14078	Sterimol/B2: 3.46821	Sterimol/B3: 3.82763
Sterimol/B4: 6.50513	Sterimol/L: 18.1595

Surface and Volume Properties
Accessible surface: 552.874	Positive charged surface: 299.327	Negative charged surface: 253.547	Volume: 282.625
Hydrophobic surface: 381.106	Hydrophilic surface: 171.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01230122
ENAMINE-ZINC00408783