MMsINC Database Search


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MMsINC code: MMs02208640

Type: Neutral
Formula: C₁₈H₂₉NO₃

SMILES:

Oc1c(cc(cc1CNC(C(O)=O)C)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C18H29NO3/c1-11(16(21)22)19-10-12-8-13(17(2,3)4)9-14(15(12)20)18(5,6)7/h8-9,11,19-20H,10H2,1-7H3,(H,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.73 kcal/mol

Physical Properties
Molecular Weight: 307.434 g/mol	logS: -4.81219	SlogP: 3.8163	Reactive groups: 0

Topological Properties
Globularity: 0.121009	Sterimol/B1: 3.36989	Sterimol/B2: 3.88527	Sterimol/B3: 4.62091
Sterimol/B4: 7.22539	Sterimol/L: 13.7618

Surface and Volume Properties
Accessible surface: 579.251	Positive charged surface: 396.212	Negative charged surface: 183.038	Volume: 327.25
Hydrophobic surface: 329.822	Hydrophilic surface: 249.429

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.