MMsINC Database Search


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MMsINC code: MMs02340251

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

Oc1c(cc(cc1C)CC(NC(=O)C)C(OCC)=O)C

InChI:

InChI=1/C15H21NO4/c1-5-20-15(19)13(16-11(4)17)8-12-6-9(2)14(18)10(3)7-12/h6-7,13,18H,5,8H2,1-4H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7912 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.29421	SlogP: 1.61931	Reactive groups: 0

Topological Properties
Globularity: 0.0547965	Sterimol/B1: 2.93818	Sterimol/B2: 3.20133	Sterimol/B3: 3.50202
Sterimol/B4: 7.86667	Sterimol/L: 14.9142

Surface and Volume Properties
Accessible surface: 537.994	Positive charged surface: 365.779	Negative charged surface: 172.215	Volume: 276.125
Hydrophobic surface: 414.623	Hydrophilic surface: 123.371

Pharmacophoric Properties
Hydrogen bond donors: 2	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.