MMsINC Database Search


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MMsINC code: MMs02672316

Type: Neutral
Formula: C₂₁H₂₄O₃

SMILES:

O1CCOC12CCC1c3c(CCC12C)c1c(cc(OC)cc1)cc3

InChI:

InChI=1/C21H24O3/c1-20-9-7-17-16-6-4-15(22-2)13-14(16)3-5-18(17)19(20)8-10-21(20)23-11-12-24-21/h3-6,13,19H,7-12H2,1-2H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.259 kcal/mol

Physical Properties
Molecular Weight: 324.42 g/mol	logS: -5.24238	SlogP: 4.42137	Reactive groups: 0

Topological Properties
Globularity: 0.050335	Sterimol/B1: 2.04269	Sterimol/B2: 3.53326	Sterimol/B3: 4.78277
Sterimol/B4: 5.26651	Sterimol/L: 17.1722

Surface and Volume Properties
Accessible surface: 543.45	Positive charged surface: 403.989	Negative charged surface: 129.695	Volume: 319.875
Hydrophobic surface: 510.699	Hydrophilic surface: 32.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.