MMsINC Database Search


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MMsINC code: MMs02677873

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

O1c2c(C(=CC1=O)CCC)c(OC(=O)C)cc(c2)C

InChI:

InChI=1/C15H16O4/c1-4-5-11-8-14(17)19-13-7-9(2)6-12(15(11)13)18-10(3)16/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7107 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -4.95928	SlogP: 3.02282	Reactive groups: 0

Topological Properties
Globularity: 0.0588119	Sterimol/B1: 2.43858	Sterimol/B2: 3.20096	Sterimol/B3: 5.5986
Sterimol/B4: 6.57349	Sterimol/L: 12.5832

Surface and Volume Properties
Accessible surface: 465.944	Positive charged surface: 273.673	Negative charged surface: 192.271	Volume: 248.75
Hydrophobic surface: 352.697	Hydrophilic surface: 113.247

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.