MMsINC Database Search


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MMsINC code: MMs02499770

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O(C(=O)C(C(=O)C)C\C=C(\C)/c1ccccc1)C

InChI:

InChI=1/C15H18O3/c1-11(13-7-5-4-6-8-13)9-10-14(12(2)16)15(17)18-3/h4-9,14H,10H2,1-3H3/b11-9+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3226 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -3.20684	SlogP: 2.8582	Reactive groups: 0

Topological Properties
Globularity: 0.0957891	Sterimol/B1: 2.05669	Sterimol/B2: 2.48992	Sterimol/B3: 5.19125
Sterimol/B4: 6.19451	Sterimol/L: 15.6653

Surface and Volume Properties
Accessible surface: 499.092	Positive charged surface: 331.9	Negative charged surface: 167.192	Volume: 256.5
Hydrophobic surface: 445.511	Hydrophilic surface: 53.581

Pharmacophoric Properties
Hydrogen bond donors: 0	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.