MMsINC Database Search


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MMsINC code: MMs03214914

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

OC1CC(CC=C(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C15H18O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,11,14,16H,8-9H2,1-2H3/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8818 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -3.23375	SlogP: 3.3744	Reactive groups: 0

Topological Properties
Globularity: 0.0507814	Sterimol/B1: 2.9704	Sterimol/B2: 3.42349	Sterimol/B3: 3.4766
Sterimol/B4: 5.47555	Sterimol/L: 14.1697

Surface and Volume Properties
Accessible surface: 458.528	Positive charged surface: 290.438	Negative charged surface: 168.09	Volume: 239.75
Hydrophobic surface: 383.558	Hydrophilic surface: 74.97

Pharmacophoric Properties
Hydrogen bond donors: 1	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.