MMsINC Database Search


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MMsINC code: MMs00549131

Type: Neutral
Formula: C₂₀H₂₉NO₃

SMILES:

Oc1cc2c(n(CC(CCCC)CC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C20H29NO3/c1-5-8-9-15(6-2)13-21-14(4)19(20(23)24-7-3)17-12-16(22)10-11-18(17)21/h10-12,15,22H,5-9,13H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8104 kcal/mol

Physical Properties
Molecular Weight: 331.456 g/mol	logS: -5.0208	SlogP: 5.31482	Reactive groups: 0

Topological Properties
Globularity: 0.327575	Sterimol/B1: 2.19837	Sterimol/B2: 4.76647	Sterimol/B3: 6.92237
Sterimol/B4: 7.57826	Sterimol/L: 14.2656

Surface and Volume Properties
Accessible surface: 639.698	Positive charged surface: 433.057	Negative charged surface: 202.014	Volume: 353.25
Hydrophobic surface: 482.447	Hydrophilic surface: 157.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.