MMsINC Database Search


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MMsINC code: MMs02663374

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

o1cccc1C(Oc1cc(C(C)(C)C)c(O)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2922 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -4.59469	SlogP: 3.5019	Reactive groups: 0

Topological Properties
Globularity: 0.0740207	Sterimol/B1: 2.1566	Sterimol/B2: 3.57455	Sterimol/B3: 3.61305
Sterimol/B4: 7.15278	Sterimol/L: 15.0388

Surface and Volume Properties
Accessible surface: 493.527	Positive charged surface: 278.212	Negative charged surface: 215.315	Volume: 252
Hydrophobic surface: 364.924	Hydrophilic surface: 128.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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.