MMsINC Database Search


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MMsINC code: MMs00060912

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1C

InChI:

InChI=1/C14H17NO3/c1-5-18-14(17)13-9(3)15(4)11-6-8(2)12(16)7-10(11)13/h6-7,16H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0762 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.38964	SlogP: 3.03664	Reactive groups: 0

Topological Properties
Globularity: 0.0615658	Sterimol/B1: 2.10171	Sterimol/B2: 3.55988	Sterimol/B3: 4.74003
Sterimol/B4: 6.99207	Sterimol/L: 14.0128

Surface and Volume Properties
Accessible surface: 495.249	Positive charged surface: 328.41	Negative charged surface: 162.159	Volume: 248.5
Hydrophobic surface: 389.766	Hydrophilic surface: 105.483

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

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.