MMsINC Database Search


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MMsINC code: MMs01738429

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

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

InChI:

InChI=1/C15H16O5/c1-9(2)8-18-15(17)19-11-4-5-12-10(3)6-14(16)20-13(12)7-11/h4-7,9H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8924 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -4.25513	SlogP: 3.1803	Reactive groups: 0

Topological Properties
Globularity: 0.0280329	Sterimol/B1: 2.56261	Sterimol/B2: 2.88341	Sterimol/B3: 3.61219
Sterimol/B4: 6.37425	Sterimol/L: 16.7616

Surface and Volume Properties
Accessible surface: 526.116	Positive charged surface: 316.809	Negative charged surface: 209.307	Volume: 259.625
Hydrophobic surface: 368.714	Hydrophilic surface: 157.402

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.