MMsINC Database Search


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MMsINC code: MMs03225887

Type: Neutral
Formula: C₂₁H₃₂O

SMILES:

O=C(C)C1CCC2C3C(CCC12C)C1(C(CC3)CC=CC1)C

InChI:

InChI=1/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4-5,15-19H,6-13H2,1-3H3/t15-,16-,17+,18+,19-,20+,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.643 kcal/mol

Physical Properties
Molecular Weight: 300.486 g/mol	logS: -7.01119	SlogP: 5.4004	Reactive groups: 0

Topological Properties
Globularity: 0.145306	Sterimol/B1: 2.45754	Sterimol/B2: 2.97123	Sterimol/B3: 5.05668
Sterimol/B4: 5.54572	Sterimol/L: 14.7671

Surface and Volume Properties
Accessible surface: 512.247	Positive charged surface: 371.098	Negative charged surface: 141.15	Volume: 325.5
Hydrophobic surface: 434.222	Hydrophilic surface: 78.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.