MMsINC Database Search


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MMsINC code: MMs03337075

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

Oc1c2c(cc(O)c1COCC)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C17H14O5/c1-2-22-8-12-13(18)7-11-14(17(12)21)16(20)10-6-4-3-5-9(10)15(11)19/h3-7,18,21H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5572 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -3.60451	SlogP: 2.6761	Reactive groups: 0

Topological Properties
Globularity: 0.0408017	Sterimol/B1: 2.12303	Sterimol/B2: 3.40665	Sterimol/B3: 4.53872
Sterimol/B4: 5.57375	Sterimol/L: 16.5208

Surface and Volume Properties
Accessible surface: 515.421	Positive charged surface: 325.226	Negative charged surface: 190.195	Volume: 268.625
Hydrophobic surface: 345.837	Hydrophilic surface: 169.584

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.