MMsINC Database Search


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MMsINC code: MMs03215004

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

Oc1ccc(cc1CC=C(C)C)\C=C\C(OC)=O

InChI:

InChI=1/C15H18O3/c1-11(2)4-7-13-10-12(5-8-14(13)16)6-9-15(17)18-3/h4-6,8-10,16H,7H2,1-3H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5056 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -3.72944	SlogP: 3.08707	Reactive groups: 0

Topological Properties
Globularity: 0.0492347	Sterimol/B1: 2.42665	Sterimol/B2: 3.60774	Sterimol/B3: 4.65502
Sterimol/B4: 4.65614	Sterimol/L: 17.2249

Surface and Volume Properties
Accessible surface: 505.07	Positive charged surface: 335.065	Negative charged surface: 170.005	Volume: 256.875
Hydrophobic surface: 419.99	Hydrophilic surface: 85.08

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.