MMsINC Database Search


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MMsINC code: MMs02375343

Type: Neutral
Formula: C₂₁H₂₈O₄

SMILES:

O(C(=O)c1cc2c(cc1C(OC)=O)CCC1C(CCCC12C)(C)C)C

InChI:

InChI=1/C21H28O4/c1-20(2)9-6-10-21(3)16-12-15(19(23)25-5)14(18(22)24-4)11-13(16)7-8-17(20)21/h11-12,17H,6-10H2,1-5H3/t17-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.876 kcal/mol

Physical Properties
Molecular Weight: 344.451 g/mol	logS: -7.52908	SlogP: 4.28997	Reactive groups: 0

Topological Properties
Globularity: 0.0831055	Sterimol/B1: 2.40643	Sterimol/B2: 5.2403	Sterimol/B3: 5.29683
Sterimol/B4: 5.82594	Sterimol/L: 15.3403

Surface and Volume Properties
Accessible surface: 580.697	Positive charged surface: 437.342	Negative charged surface: 143.356	Volume: 343.5
Hydrophobic surface: 474.226	Hydrophilic surface: 106.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.