MMsINC Database Search


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MMsINC code: MMs02433809

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

Oc1ccccc1\C=C/C(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H14O2/c1-12-6-8-14(9-7-12)16(18)11-10-13-4-2-3-5-15(13)17/h2-11,17H,1H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2497 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.07548	SlogP: 3.59672	Reactive groups: 1

Topological Properties
Globularity: 0.0366236	Sterimol/B1: 2.94578	Sterimol/B2: 3.17467	Sterimol/B3: 3.66097
Sterimol/B4: 4.61191	Sterimol/L: 14.8048

Surface and Volume Properties
Accessible surface: 470.258	Positive charged surface: 268.167	Negative charged surface: 202.09	Volume: 242.25
Hydrophobic surface: 412.793	Hydrophilic surface: 57.465

Pharmacophoric Properties
Hydrogen bond donors: 1	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.