MMsINC Database Search


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MMsINC code: MMs02501835

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O(C)c1c2c(cc(OC)c1)C(=O)c1c(C2=O)c(O)cc(c1)C

InChI:

InChI=1/C17H14O5/c1-8-4-10-14(12(18)5-8)17(20)15-11(16(10)19)6-9(21-2)7-13(15)22-3/h4-7,18H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.096 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.09773	SlogP: 2.49322	Reactive groups: 0

Topological Properties
Globularity: 0.0150733	Sterimol/B1: 2.5459	Sterimol/B2: 2.66732	Sterimol/B3: 3.65656
Sterimol/B4: 6.07329	Sterimol/L: 15.4321

Surface and Volume Properties
Accessible surface: 509.807	Positive charged surface: 360.161	Negative charged surface: 149.646	Volume: 269.25
Hydrophobic surface: 392.769	Hydrophilic surface: 117.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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.