MMsINC Database Search


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MMsINC code: MMs02588633

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O=C1N(CCc2ccccc2)C(Cc2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C18H17NO3/c20-17-15-9-5-4-8-14(15)12-16(18(21)22)19(17)11-10-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2344 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -3.69455	SlogP: 1.04604	Reactive groups: 0

Topological Properties
Globularity: 0.0422335	Sterimol/B1: 3.19424	Sterimol/B2: 4.04414	Sterimol/B3: 4.09967
Sterimol/B4: 5.39047	Sterimol/L: 16.5792

Surface and Volume Properties
Accessible surface: 524.95	Positive charged surface: 280.475	Negative charged surface: 244.475	Volume: 288
Hydrophobic surface: 429.135	Hydrophilic surface: 95.815

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02588632
OTAVA-ZINC05034167