MMsINC Database Search


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MMsINC code: MMs02569238

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(cc(cc2)C)C(=O)C=C1c1cc(OC)c(O)cc1

InChI:

InChI=1/C17H14O4/c1-10-3-6-15-12(7-10)14(19)9-16(21-15)11-4-5-13(18)17(8-11)20-2/h3-9,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5216 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.71084	SlogP: 3.32542	Reactive groups: 1

Topological Properties
Globularity: 0.00756115	Sterimol/B1: 2.46469	Sterimol/B2: 2.51608	Sterimol/B3: 4.85193
Sterimol/B4: 5.35478	Sterimol/L: 15.6781

Surface and Volume Properties
Accessible surface: 515.361	Positive charged surface: 318.845	Negative charged surface: 196.516	Volume: 265.5
Hydrophobic surface: 414.115	Hydrophilic surface: 101.246

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.