MMsINC Database Search


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MMsINC code: MMs02487359

Type: Neutral
Formula: C₁₆H₁₀O₅

SMILES:

Oc1c2c(ccc1CC(O)=O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C16H10O5/c17-12(18)7-8-5-6-11-13(14(8)19)16(21)10-4-2-1-3-9(10)15(11)20/h1-6,19H,7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.73 kcal/mol

Physical Properties
Molecular Weight: 282.251 g/mol	logS: -3.55392	SlogP: 1.79467	Reactive groups: 0

Topological Properties
Globularity: 0.0377628	Sterimol/B1: 2.96465	Sterimol/B2: 3.24442	Sterimol/B3: 4.32883
Sterimol/B4: 4.50969	Sterimol/L: 15.0184

Surface and Volume Properties
Accessible surface: 461.476	Positive charged surface: 255.767	Negative charged surface: 205.709	Volume: 245.375
Hydrophobic surface: 270.823	Hydrophilic surface: 190.653

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02487360
NCID-ZINC05706634