MMsINC Database Search


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MMsINC code: MMs00634227

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(C(C)=C(Cc3ccccc3)C1=O)c(O)cc(O)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7395 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.21646	SlogP: 3.03297	Reactive groups: 0

Topological Properties
Globularity: 0.134159	Sterimol/B1: 2.24023	Sterimol/B2: 2.96995	Sterimol/B3: 4.83416
Sterimol/B4: 6.39404	Sterimol/L: 13.9914

Surface and Volume Properties
Accessible surface: 476.154	Positive charged surface: 278.809	Negative charged surface: 197.345	Volume: 262.5
Hydrophobic surface: 343.155	Hydrophilic surface: 132.999

Pharmacophoric Properties
Hydrogen bond donors: 2	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.