MMsINC Database Search


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MMsINC code: MMs00694862

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

O1c2c(ccc(OC(=O)CCCC)c2)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9029 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -4.68713	SlogP: 3.1045	Reactive groups: 0

Topological Properties
Globularity: 0.0423128	Sterimol/B1: 2.35789	Sterimol/B2: 3.59697	Sterimol/B3: 4.35015
Sterimol/B4: 5.12308	Sterimol/L: 16.6685

Surface and Volume Properties
Accessible surface: 512.236	Positive charged surface: 314.981	Negative charged surface: 197.255	Volume: 252
Hydrophobic surface: 390.624	Hydrophilic surface: 121.612

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.