MMsINC Database Search


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MMsINC code: MMs02367395

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1C=2C(=CC=C1c1ccccc1)C(OC)=C(C)C(=O)C=2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2673 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.59587	SlogP: 3.3711	Reactive groups: 1

Topological Properties
Globularity: 0.0147182	Sterimol/B1: 2.48108	Sterimol/B2: 3.18577	Sterimol/B3: 4.13639
Sterimol/B4: 5.66226	Sterimol/L: 15.1403

Surface and Volume Properties
Accessible surface: 485.535	Positive charged surface: 282.916	Negative charged surface: 198.373	Volume: 257.625
Hydrophobic surface: 436.6	Hydrophilic surface: 48.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.