MMsINC Database Search


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MMsINC code: MMs02818942

Type: Ionized
Formula: C₁₄H₁₆NO₃-

SMILES:

O(CC)c1cc2c(n(C)c(C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C14H17NO3/c1-4-18-10-5-6-13-12(7-10)11(8-14(16)17)9(2)15(13)3/h5-7H,4,8H2,1-3H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.204 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -2.55109	SlogP: 1.53699	Reactive groups: 0

Topological Properties
Globularity: 0.0365669	Sterimol/B1: 2.66608	Sterimol/B2: 3.31035	Sterimol/B3: 4.89105
Sterimol/B4: 5.43235	Sterimol/L: 14.103

Surface and Volume Properties
Accessible surface: 477.756	Positive charged surface: 301.73	Negative charged surface: 171.156	Volume: 243.375
Hydrophobic surface: 362.999	Hydrophilic surface: 114.757

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02818941
PUBCHEM-ZINC01705023