MMsINC Database Search


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MMsINC code: MMs02214743

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O=C1C2C(CC(C)=C(C2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H16O2/c1-9-7-13-14(8-10(9)2)16(18)12-6-4-3-5-11(12)15(13)17/h3-6,13-14H,7-8H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5256 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -2.7358	SlogP: 3.4282	Reactive groups: 0

Topological Properties
Globularity: 0.0317798	Sterimol/B1: 2.93189	Sterimol/B2: 2.96558	Sterimol/B3: 3.01804
Sterimol/B4: 5.69594	Sterimol/L: 13.4386

Surface and Volume Properties
Accessible surface: 444.521	Positive charged surface: 275.421	Negative charged surface: 169.101	Volume: 239.75
Hydrophobic surface: 375.77	Hydrophilic surface: 68.751

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.