MMsINC Database Search


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MMsINC code: MMs01366839

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

o1c(C)c(cc1C)C(OCC(=O)c1ccc(cc1)C1CCCCC1)=O

InChI:

InChI=1/C21H24O4/c1-14-12-19(15(2)25-14)21(23)24-13-20(22)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3245 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -7.03927	SlogP: 4.98384	Reactive groups: 0

Topological Properties
Globularity: 0.0237712	Sterimol/B1: 2.82047	Sterimol/B2: 3.62368	Sterimol/B3: 3.62612
Sterimol/B4: 6.56042	Sterimol/L: 20.6997

Surface and Volume Properties
Accessible surface: 646.001	Positive charged surface: 412.041	Negative charged surface: 233.96	Volume: 343
Hydrophobic surface: 567.38	Hydrophilic surface: 78.621

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.