MMsINC Database Search


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MMsINC code: MMs02329030

Type: Neutral
Formula: C₂₁H₃₂O₃

SMILES:

O(CCOC(=O)C=C)c1ccc(cc1C(CC)(C)C)C(CC)(C)C

InChI:

InChI=1/C21H32O3/c1-8-19(22)24-14-13-23-18-12-11-16(20(4,5)9-2)15-17(18)21(6,7)10-3/h8,11-12,15H,1,9-10,13-14H2,2-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.048 kcal/mol

Physical Properties
Molecular Weight: 332.484 g/mol	logS: -7.09581	SlogP: 5.1698	Reactive groups: 0

Topological Properties
Globularity: 0.0876476	Sterimol/B1: 2.84455	Sterimol/B2: 3.58295	Sterimol/B3: 3.86941
Sterimol/B4: 7.21727	Sterimol/L: 17.7999

Surface and Volume Properties
Accessible surface: 631.93	Positive charged surface: 412.09	Negative charged surface: 219.84	Volume: 366.375
Hydrophobic surface: 452.393	Hydrophilic surface: 179.537

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.