MMsINC Database Search


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MMsINC code: MMs02644987

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O1C2C(C=CC=C2)C(OC)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C17H16O3/c1-19-16-13-9-5-6-10-15(13)20-17(18)14(16)11-12-7-3-2-4-8-12/h2-10,13,15H,11H2,1H3/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7488 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -3.4957	SlogP: 2.79717	Reactive groups: 0

Topological Properties
Globularity: 0.0960203	Sterimol/B1: 2.39945	Sterimol/B2: 3.28428	Sterimol/B3: 3.73423
Sterimol/B4: 7.26379	Sterimol/L: 13.9315

Surface and Volume Properties
Accessible surface: 472.926	Positive charged surface: 292.234	Negative charged surface: 180.693	Volume: 263.625
Hydrophobic surface: 397.742	Hydrophilic surface: 75.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.