MMsINC Database Search


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MMsINC code: MMs00118351

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(=CC1=O)C=O

InChI:

InChI=1/C14H15NO3/c1-3-15(4-2)11-5-6-12-10(9-16)7-14(17)18-13(12)8-11/h5-9H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4859 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -3.39497	SlogP: 2.0341	Reactive groups: 1

Topological Properties
Globularity: 0.0640039	Sterimol/B1: 2.18252	Sterimol/B2: 2.40161	Sterimol/B3: 4.09101
Sterimol/B4: 6.64564	Sterimol/L: 12.1359

Surface and Volume Properties
Accessible surface: 453.322	Positive charged surface: 282.479	Negative charged surface: 170.843	Volume: 238
Hydrophobic surface: 274.809	Hydrophilic surface: 178.513

Pharmacophoric Properties
Hydrogen bond donors: 0	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.