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PUBCHEM-ZINC02165659

MMsINC code: MMs02878776

Type: Ionized
Formula: C₁₈H₂₂NO₃-

SMILES:

O=C(Nc1ccc(cc1)CCCC)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C18H23NO3/c1-2-3-6-13-9-11-14(12-10-13)19-17(20)15-7-4-5-8-16(15)18(21)22/h4-5,9-12,15-16H,2-3,6-8H2,1H3,(H,19,20)(H,21,22)/p-1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3995 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 300.378 g/mol	logS: -3.7943	SlogP: 2.29997	Reactive groups: 0

Topological Properties
Globularity: 0.0411201	Sterimol/B1: 2.3489	Sterimol/B2: 4.37715	Sterimol/B3: 4.46317
Sterimol/B4: 4.76899	Sterimol/L: 18.8962

Surface and Volume Properties
Accessible surface: 574.7	Positive charged surface: 367.959	Negative charged surface: 206.74	Volume: 303.5
Hydrophobic surface: 429.747	Hydrophilic surface: 144.953

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

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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Parent related molecule:

MMs02878775
PUBCHEM-ZINC02165659