MMsINC Database Search


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MMsINC code: MMs02319401

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

OC1(CC(N)(C=C1c1ccccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H17NO3/c19-17(16(20)21)11-15(13-7-3-1-4-8-13)18(22,12-17)14-9-5-2-6-10-14/h1-11,22H,12,19H2,(H,20,21)/p-1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0592 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -3.73747	SlogP: 1.1204	Reactive groups: 0

Topological Properties
Globularity: 0.353177	Sterimol/B1: 3.76234	Sterimol/B2: 4.33644	Sterimol/B3: 4.42768
Sterimol/B4: 7.09995	Sterimol/L: 11.504

Surface and Volume Properties
Accessible surface: 502.338	Positive charged surface: 278.818	Negative charged surface: 223.52	Volume: 286.5
Hydrophobic surface: 361.116	Hydrophilic surface: 141.222

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02319400
NCID-ZINC01686505