MMsINC Database Search


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MMsINC code: MMs01792684

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O\1c2c(C(=O)/C/1=C\c1ccc(OC)cc1)c(cc(O)c2)C

InChI:

InChI=1/C17H14O4/c1-10-7-12(18)9-14-16(10)17(19)15(21-14)8-11-3-5-13(20-2)6-4-11/h3-9,18H,1-2H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3732 kcal/mol

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

Topological Properties
Globularity: 0.00731358	Sterimol/B1: 2.21213	Sterimol/B2: 2.57807	Sterimol/B3: 2.86434
Sterimol/B4: 6.61631	Sterimol/L: 16.3901

Surface and Volume Properties
Accessible surface: 510.782	Positive charged surface: 321.57	Negative charged surface: 189.211	Volume: 267.625
Hydrophobic surface: 412.675	Hydrophilic surface: 98.107

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.