MMsINC Database Search


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MMsINC code: MMs03534799

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

o1c(ccc1C)-c1c2c(oc1\C=C/C(=O)C)cccc2

InChI:

InChI=1/C17H14O3/c1-11(18)7-9-16-17(15-10-8-12(2)19-15)13-5-3-4-6-14(13)20-16/h3-10H,1-2H3/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7782 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -6.10844	SlogP: 4.60342	Reactive groups: 1

Topological Properties
Globularity: 0.0733218	Sterimol/B1: 2.71119	Sterimol/B2: 3.63163	Sterimol/B3: 3.76901
Sterimol/B4: 7.71376	Sterimol/L: 13.9285

Surface and Volume Properties
Accessible surface: 510.723	Positive charged surface: 288.089	Negative charged surface: 217.75	Volume: 260.5
Hydrophobic surface: 475.317	Hydrophilic surface: 35.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.