MMsINC Database Search


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MMsINC code: MMs02796489

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O(C(=O)C)C1CC2C(CC1)c1c(CC2)c(OC(=O)C)ccc1

InChI:

InChI=1/C18H22O4/c1-11(19)21-14-7-9-15-13(10-14)6-8-17-16(15)4-3-5-18(17)22-12(2)20/h3-5,13-15H,6-10H2,1-2H3/t13-,14+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4899 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -3.90654	SlogP: 3.37347	Reactive groups: 0

Topological Properties
Globularity: 0.0858947	Sterimol/B1: 2.23791	Sterimol/B2: 2.93458	Sterimol/B3: 4.37801
Sterimol/B4: 7.92245	Sterimol/L: 15.9878

Surface and Volume Properties
Accessible surface: 544.462	Positive charged surface: 354.876	Negative charged surface: 189.586	Volume: 295.125
Hydrophobic surface: 465.988	Hydrophilic surface: 78.474

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.