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MMsINC code: MMs01256085

Type: Neutral
Formula: C₁₇H₁₈NO₃-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H19NO3/c1-11(2)16(17(20)21)18-15(19)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11,16H,10H2,1-2H3,(H,18,19)(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7544 kcal/mol

Physical Properties
Molecular Weight: 284.335 g/mol	logS: -4.4574	SlogP: 1.27297	Reactive groups: 0

Topological Properties
Globularity: 0.0836238	Sterimol/B1: 2.47412	Sterimol/B2: 3.78483	Sterimol/B3: 4.81089
Sterimol/B4: 6.27775	Sterimol/L: 14.3788

Surface and Volume Properties
Accessible surface: 528.411	Positive charged surface: 291.054	Negative charged surface: 227.829	Volume: 284.125
Hydrophobic surface: 396.571	Hydrophilic surface: 131.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01256086
ENAMINE-ZINC02622134