MMsINC Database Search


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MMsINC code: MMs00001788

Type: Ionized
Formula: C₁₇H₁₄NO₃-

SMILES:

O(CCc1ccccc1)c1cc2[nH]c(cc2cc1)C(=O)[O-]

InChI:

InChI=1/C17H15NO3/c19-17(20)16-10-13-6-7-14(11-15(13)18-16)21-9-8-12-4-2-1-3-5-12/h1-7,10-11,18H,8-9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9478 kcal/mol

Physical Properties
Molecular Weight: 280.303 g/mol	logS: -3.9373	SlogP: 2.15287	Reactive groups: 0

Topological Properties
Globularity: 0.0398342	Sterimol/B1: 3.54836	Sterimol/B2: 3.64121	Sterimol/B3: 3.64463
Sterimol/B4: 4.4054	Sterimol/L: 18.3764

Surface and Volume Properties
Accessible surface: 536.575	Positive charged surface: 281.335	Negative charged surface: 249.308	Volume: 271.375
Hydrophobic surface: 410.649	Hydrophilic surface: 125.926

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:

MMs00001787
ACDBLOCKS-ZINC03748724