MMsINC Database Search


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MMsINC code: MMs02553387

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O(C)c1c(O)c(C(=O)CCc2ccccc2)c(OC)cc1O

InChI:

InChI=1/C17H18O5/c1-21-14-10-13(19)17(22-2)16(20)15(14)12(18)9-8-11-6-4-3-5-7-11/h3-7,10,19-20H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.843 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -2.77794	SlogP: 2.93047	Reactive groups: 0

Topological Properties
Globularity: 0.0594078	Sterimol/B1: 2.54333	Sterimol/B2: 3.38333	Sterimol/B3: 3.91964
Sterimol/B4: 9.4533	Sterimol/L: 15.2132

Surface and Volume Properties
Accessible surface: 544.652	Positive charged surface: 381.143	Negative charged surface: 163.509	Volume: 289.75
Hydrophobic surface: 439.16	Hydrophilic surface: 105.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.