MMsINC Database Search


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MMsINC code: MMs02827456

Type: Neutral
Formula: C₂₁H₂₄O₃

SMILES:

o1cc(cc1Cc1ccccc1)COC(=O)C1C(C)(C)C1\C=C\C

InChI:

InChI=1/C21H24O3/c1-4-8-18-19(21(18,2)3)20(22)24-14-16-12-17(23-13-16)11-15-9-6-5-7-10-15/h4-10,12-13,18-19H,11,14H2,1-3H3/b8-4+/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9246 kcal/mol

Physical Properties
Molecular Weight: 324.42 g/mol	logS: -5.66865	SlogP: 5.02827	Reactive groups: 0

Topological Properties
Globularity: 0.0461955	Sterimol/B1: 3.29036	Sterimol/B2: 3.60991	Sterimol/B3: 3.9822
Sterimol/B4: 5.86263	Sterimol/L: 20.6528

Surface and Volume Properties
Accessible surface: 658.042	Positive charged surface: 401.395	Negative charged surface: 256.647	Volume: 341.875
Hydrophobic surface: 599.653	Hydrophilic surface: 58.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.