MMsINC Database Search


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MMsINC code: MMs02684318

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O1c2c(ccc(OCC(C)=C)c2)C(=CC1=O)CC

InChI:

InChI=1/C15H16O3/c1-4-11-7-15(16)18-14-8-12(5-6-13(11)14)17-9-10(2)3/h5-8H,2,4,9H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0707 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -4.18018	SlogP: 3.3539	Reactive groups: 0

Topological Properties
Globularity: 0.0249905	Sterimol/B1: 2.12484	Sterimol/B2: 2.46664	Sterimol/B3: 3.47347
Sterimol/B4: 7.16365	Sterimol/L: 14.5844

Surface and Volume Properties
Accessible surface: 481.966	Positive charged surface: 286.147	Negative charged surface: 195.82	Volume: 243.125
Hydrophobic surface: 347.344	Hydrophilic surface: 134.622

Pharmacophoric Properties
Hydrogen bond donors: 0	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.