MMsINC Database Search


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MMsINC code: MMs03520944

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

OC1(CCC2c3c(CCC12C)c1c(cc(O)cc1)cc3)CCCO

InChI:

InChI=1/C21H26O3/c1-20-10-7-17-16-6-4-15(23)13-14(16)3-5-18(17)19(20)8-11-21(20,24)9-2-12-22/h3-6,13,19,22-24H,2,7-12H2,1H3/t19-,20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.91 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -4.33843	SlogP: 3.87887	Reactive groups: 0

Topological Properties
Globularity: 0.0859203	Sterimol/B1: 2.19998	Sterimol/B2: 4.17556	Sterimol/B3: 4.30545
Sterimol/B4: 5.72248	Sterimol/L: 17.7402

Surface and Volume Properties
Accessible surface: 551.084	Positive charged surface: 373.371	Negative charged surface: 168.506	Volume: 326.625
Hydrophobic surface: 405.782	Hydrophilic surface: 145.302

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

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.