MMsINC Database Search


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MMsINC code: MMs01560991

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O1CCOC=C1C(OCC(=O)c1cc2CCCCc2cc1)=O

InChI:

InChI=1/C17H18O5/c18-15(10-22-17(19)16-11-20-7-8-21-16)14-6-5-12-3-1-2-4-13(12)9-14/h5-6,9,11H,1-4,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8399 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -4.50288	SlogP: 2.17944	Reactive groups: 0

Topological Properties
Globularity: 0.0139274	Sterimol/B1: 2.89165	Sterimol/B2: 2.93673	Sterimol/B3: 2.9891
Sterimol/B4: 5.30985	Sterimol/L: 18.6501

Surface and Volume Properties
Accessible surface: 545.82	Positive charged surface: 366.792	Negative charged surface: 179.028	Volume: 283.5
Hydrophobic surface: 448.607	Hydrophilic surface: 97.213

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.