MMsINC Database Search


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MMsINC code: MMs03400122

Type: Neutral
Formula: C₂₁H₃₀O₄

SMILES:

O1c2c(C3C(CC(O)C(=C3)CO)C1(C)C)c(O)cc(c2)CCCCC

InChI:

InChI=1/C21H30O4/c1-4-5-6-7-13-8-18(24)20-15-10-14(12-22)17(23)11-16(15)21(2,3)25-19(20)9-13/h8-10,15-17,22-24H,4-7,11-12H2,1-3H3/t15-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9303 kcal/mol

Physical Properties
Molecular Weight: 346.467 g/mol	logS: -4.85823	SlogP: 3.67897	Reactive groups: 0

Topological Properties
Globularity: 0.0797775	Sterimol/B1: 2.56226	Sterimol/B2: 4.94394	Sterimol/B3: 5.81364
Sterimol/B4: 6.16745	Sterimol/L: 17.6253

Surface and Volume Properties
Accessible surface: 624.334	Positive charged surface: 460.128	Negative charged surface: 164.206	Volume: 350.375
Hydrophobic surface: 423.976	Hydrophilic surface: 200.358

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.