MMsINC Database Search


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MMsINC code: MMs00634217

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(ccc(O)c2O)C(C)=C(Cc2ccccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.524 kcal/mol

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

Topological Properties
Globularity: 0.111631	Sterimol/B1: 2.1614	Sterimol/B2: 3.03027	Sterimol/B3: 4.65115
Sterimol/B4: 6.45322	Sterimol/L: 14.3317

Surface and Volume Properties
Accessible surface: 485.255	Positive charged surface: 274.957	Negative charged surface: 210.299	Volume: 261.875
Hydrophobic surface: 344.04	Hydrophilic surface: 141.215

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.