MMsINC Database Search


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MMsINC code: MMs00579581

Type: Ionized
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C(Nc1cc2CCCCc2cc1)CCCC(=O)[O-]

InChI:

InChI=1/C15H19NO3/c17-14(6-3-7-15(18)19)16-13-9-8-11-4-1-2-5-12(11)10-13/h8-10H,1-7H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2499 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.68511	SlogP: 1.42404	Reactive groups: 0

Topological Properties
Globularity: 0.0170571	Sterimol/B1: 2.87429	Sterimol/B2: 2.90177	Sterimol/B3: 2.97552
Sterimol/B4: 5.37698	Sterimol/L: 18.0516

Surface and Volume Properties
Accessible surface: 511.235	Positive charged surface: 335.595	Negative charged surface: 175.64	Volume: 258.625
Hydrophobic surface: 368.194	Hydrophilic surface: 143.041

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

search links for this molecule:

Parent related molecule:

MMs00579580
CHEMBLOCK-ZINC04783960