MMsINC Database Search


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MMsINC code: MMs02366461

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

OC1CC(=C(C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H14O2/c18-15-11-14(12-7-3-1-4-8-12)16(17(15)19)13-9-5-2-6-10-13/h1-10,15,18H,11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.744 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -3.81091	SlogP: 2.9311	Reactive groups: 1

Topological Properties
Globularity: 0.25158	Sterimol/B1: 2.22552	Sterimol/B2: 3.44745	Sterimol/B3: 3.47223
Sterimol/B4: 8.32238	Sterimol/L: 11.2271

Surface and Volume Properties
Accessible surface: 471.276	Positive charged surface: 269.478	Negative charged surface: 201.798	Volume: 247.5
Hydrophobic surface: 384.565	Hydrophilic surface: 86.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.