MMsINC Database Search


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MMsINC code: MMs01356115

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)C(C)(C)C)=O)cccc2

InChI:

InChI=1/C17H18O4/c1-17(2,3)15(19)10-21-16(20)13-8-11-6-4-5-7-12(11)9-14(13)18/h4-9,18H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3713 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -4.22656	SlogP: 3.3174	Reactive groups: 1

Topological Properties
Globularity: 0.0317638	Sterimol/B1: 2.99827	Sterimol/B2: 3.56201	Sterimol/B3: 3.68347
Sterimol/B4: 6.84863	Sterimol/L: 16.361

Surface and Volume Properties
Accessible surface: 534.112	Positive charged surface: 316.401	Negative charged surface: 207.461	Volume: 281
Hydrophobic surface: 378.879	Hydrophilic surface: 155.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.