MMsINC Database Search


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MMsINC code: MMs00849712

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

o1c(ccc1COc1cc(ccc1C)C)C(OC)=O

InChI:

InChI=1/C15H16O4/c1-10-4-5-11(2)14(8-10)18-9-12-6-7-13(19-12)15(16)17-3/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6086 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -4.12377	SlogP: 3.52844	Reactive groups: 0

Topological Properties
Globularity: 0.0970743	Sterimol/B1: 2.26496	Sterimol/B2: 3.72664	Sterimol/B3: 5.18317
Sterimol/B4: 7.29355	Sterimol/L: 15.7487

Surface and Volume Properties
Accessible surface: 535.253	Positive charged surface: 345.928	Negative charged surface: 189.324	Volume: 255.625
Hydrophobic surface: 469.758	Hydrophilic surface: 65.495

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.