MMsINC Database Search


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MMsINC code: MMs02891232

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1cc(-n2c3CC(CC(=O)c3cc2C)C)ccc1OC

InChI:

InChI=1/C18H21NO3/c1-11-7-15-14(16(20)8-11)9-12(2)19(15)13-5-6-17(21-3)18(10-13)22-4/h5-6,9-11H,7-8H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.414 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.20073	SlogP: 3.56789	Reactive groups: 0

Topological Properties
Globularity: 0.17243	Sterimol/B1: 2.49571	Sterimol/B2: 2.5523	Sterimol/B3: 5.8994
Sterimol/B4: 8.07065	Sterimol/L: 14.0901

Surface and Volume Properties
Accessible surface: 551.448	Positive charged surface: 398.12	Negative charged surface: 153.328	Volume: 298.5
Hydrophobic surface: 461.767	Hydrophilic surface: 89.681

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.