MMsINC Database Search


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MMsINC code: MMs01078863

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O=C1C2=C(CCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C14H12O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-2,5-6H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6162 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.61166	SlogP: 2.9362	Reactive groups: 1

Topological Properties
Globularity: 0.0332161	Sterimol/B1: 2.93151	Sterimol/B2: 2.96704	Sterimol/B3: 3.68727
Sterimol/B4: 5.06936	Sterimol/L: 12.2651

Surface and Volume Properties
Accessible surface: 399.185	Positive charged surface: 242.205	Negative charged surface: 156.98	Volume: 207.625
Hydrophobic surface: 332.354	Hydrophilic surface: 66.831

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.