MMsINC Database Search


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MMsINC code: MMs03379056

Type: Neutral
Formula: C₁₈H₂₄O₄

SMILES:

O(C)c1cc2c(cc1O)C1(C(CC2=O)C(C)(C)C(O)CC1)C

InChI:

InChI=1/C18H24O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15-16,20-21H,5-6,9H2,1-4H3/t15-,16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.237 kcal/mol

Physical Properties
Molecular Weight: 304.386 g/mol	logS: -3.17872	SlogP: 3.042	Reactive groups: 0

Topological Properties
Globularity: 0.115879	Sterimol/B1: 2.48469	Sterimol/B2: 2.9366	Sterimol/B3: 4.95755
Sterimol/B4: 6.3784	Sterimol/L: 14.6417

Surface and Volume Properties
Accessible surface: 496.962	Positive charged surface: 349.767	Negative charged surface: 147.195	Volume: 294.25
Hydrophobic surface: 315.542	Hydrophilic surface: 181.42

Pharmacophoric Properties
Hydrogen bond donors: 2	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.