MMsINC Database Search


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MMsINC code: MMs02637616

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(cc(O)c(OCc3ccccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C17H14O4/c1-11-7-17(19)21-15-9-16(14(18)8-13(11)15)20-10-12-5-3-2-4-6-12/h2-9,18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5404 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.55773	SlogP: 3.5599	Reactive groups: 0

Topological Properties
Globularity: 0.0483245	Sterimol/B1: 3.31501	Sterimol/B2: 3.54566	Sterimol/B3: 3.71442
Sterimol/B4: 6.43668	Sterimol/L: 16.4666

Surface and Volume Properties
Accessible surface: 521.016	Positive charged surface: 291.912	Negative charged surface: 229.104	Volume: 265.875
Hydrophobic surface: 397.665	Hydrophilic surface: 123.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.